TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.584 | Formula: C27H36F2N2O2
H donors: 1 H acceptors: 1 LogP: 4.89 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CC1CCCCCC1O
InChi: 1S/C27H36F2N2O2/c28-24-10-6-21(7-11-24)27(22-8-12-25(29)13-9-22)33-19-18-30-14-16-31(17-15-30)20-23-4-2-1-3-5-26(23)32/h6-13,23,26-27,32H,1-5,14-20H2
InChiKey: GSPGDBDJPGSDCB-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Dopamine transporter	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	582 aa	35.2 %
Onchocerca volvulus		Serotonin transporter	630 aa	611 aa	26.4 %
Drosophila melanogaster	CG1698 gene product from transcript CG1698-RA	Serotonin transporter	630 aa	585 aa	34.2 %
Plasmodium vivax	hypothetical protein, conserved	Serotonin transporter	630 aa	528 aa	21.2 %
Neospora caninum	sodium-dependent transporter, putative	Dopamine transporter	619 aa	498 aa	32.3 %
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Dopamine transporter	619 aa	604 aa	37.9 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	605 aa	37.7 %
Onchocerca volvulus	High affinity copper uptake protein 1 homolog	Serotonin transporter	630 aa	629 aa	47.1 %
Plasmodium knowlesi	transporter, putative	Serotonin transporter	630 aa	514 aa	20.2 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	31.8 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	30.9 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	552 aa	41.5 %
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	509 aa	28.3 %
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Serotonin transporter	630 aa	581 aa	40.1 %
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Serotonin transporter	630 aa	520 aa	36.2 %
Echinococcus granulosus	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %
Drosophila melanogaster	CG13796 gene product from transcript CG13796-RD	Serotonin transporter	630 aa	638 aa	25.1 %
Onchocerca volvulus	Transmembrane protein 120 homolog	Serotonin transporter	630 aa	571 aa	31.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	tubulin family protein	0.0545	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0545	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1527	0.1527
Echinococcus multilocularis	Tubulin beta 2C chain	0.0545	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0291	0.3002	0.3002
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0403	0.6076	0.5368
Leishmania major	beta tubulin	0.0545	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0545	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0291	0.3002	0.3002
Brugia malayi	Tubulin alpha chain	0.0403	0.6076	0.6076
Leishmania major	beta tubulin	0.0545	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Schistosoma mansoni	tubulin subunit alpha	0.0403	0.6076	0.6076
Trypanosoma brucei	beta tubulin	0.0545	1	1
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0545	1	1
Echinococcus granulosus	tubulin alpha chain	0.0403	0.6076	0.6076
Echinococcus granulosus	tubulin alpha chain	0.0403	0.6076	0.6076
Loa Loa (eye worm)	hypothetical protein	0.0403	0.6076	0.6076
Leishmania major	beta tubulin	0.0545	1	1
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0403	0.6076	0.6076
Echinococcus multilocularis	tubulin gamma 1 chain	0.0291	0.3002	0.3002
Trypanosoma brucei	beta tubulin	0.0545	1	1
Plasmodium falciparum	tubulin beta chain	0.0545	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0545	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0403	0.6076	0.4393
Loa Loa (eye worm)	tubulin beta-4 chain	0.0545	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0291	0.3002	0.174
Loa Loa (eye worm)	tubulin alpha 2	0.0276	0.2585	0.2585
Loa Loa (eye worm)	beta-tubulin	0.0545	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0403	0.6076	0.6076
Giardia lamblia	Beta tubulin	0.0545	1	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.2585	0.2585
Brugia malayi	tubulin alpha chain - mouse	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0403	0.6076	0.5368
Echinococcus multilocularis	tubulin alpha chain	0.0403	0.6076	0.6076
Echinococcus multilocularis	tubulin subunit beta	0.0545	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0291	0.3002	0.3002
Brugia malayi	Tubulin gamma chain	0.0291	0.3002	0.3002
Trypanosoma cruzi	beta tubulin, putative	0.0545	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0403	0.6076	0.6076
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0403	0.6076	0.4393
Echinococcus multilocularis	tubulin alpha 1C chain	0.0403	0.6076	0.6076
Giardia lamblia	Alpha-tubulin	0.0403	0.6076	0.4393
Echinococcus granulosus	tubulin alpha chain	0.0403	0.6076	0.6076
Loa Loa (eye worm)	alpha-tubulin	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin gamma chain, putative	0.0545	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0545	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0403	0.6076	0.6076
Schistosoma mansoni	alpha tubulin	0.0403	0.6076	0.6076
Loa Loa (eye worm)	tubulin alpha chain	0.0403	0.6076	0.6076
Schistosoma mansoni	tubulin subunit alpha	0.0403	0.6076	0.6076
Echinococcus granulosus	tubulin alpha	0.0291	0.3002	0.3002
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Loa Loa (eye worm)	BEN-1 protein	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Echinococcus multilocularis	hypothetical protein	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin beta chain, putative	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Leishmania major	beta tubulin	0.0545	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin gamma chain, putative	0.0291	0.3002	0.174
Trichomonas vaginalis	tubulin alpha chain, putative	0.0545	1	1
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Trichomonas vaginalis	tubulin, putative	0.0545	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0403	0.6076	0.4393
Toxoplasma gondii	beta tubulin	0.0545	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0545	1	1
Echinococcus granulosus	beta tubulin	0.0545	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0291	0.3002	0.3002
Loa Loa (eye worm)	tubulin alpha chain	0.0403	0.6076	0.6076
Leishmania major	beta tubulin	0.0545	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0403	0.6076	0.6076
Leishmania major	beta tubulin	0.0545	1	1
Brugia malayi	beta-tubulin, identical	0.0545	1	1
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0238	0.1527	0.1527
Schistosoma mansoni	alpha tubulin	0.0403	0.6076	0.6076
Giardia lamblia	Alpha-tubulin	0.0403	0.6076	0.4393
Leishmania major	beta tubulin	0.0545	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0291	0.3002	0.3002
Onchocerca volvulus		0.0182	0	0.5
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Leishmania major	beta tubulin	0.0545	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0545	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0403	0.6076	0.4393
Echinococcus granulosus	peroxisome assembly protein 26	0.0403	0.6076	0.6076
Loa Loa (eye worm)	tubulin beta-2A chain	0.0545	1	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0545	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0403	0.6076	0.4393
Echinococcus granulosus	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0403	0.6076	0.6076
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Schistosoma mansoni	tubulin subunit epsilon	0.0291	0.3002	0.3002
Echinococcus multilocularis	tubulin alpha	0.0291	0.3002	0.3002
Leishmania major	beta tubulin	0.0545	1	1
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Trypanosoma brucei	alpha tubulin	0.0403	0.6076	0.4393
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Loa Loa (eye worm)	alpha-tubulin	0.0403	0.6076	0.6076
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Echinococcus granulosus	tubulin beta 4A class IVa	0.0545	1	1
Trypanosoma brucei	alpha tubulin	0.0403	0.6076	0.4393
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0403	0.6076	0.6076
Echinococcus granulosus	Tubulin beta 2C chain	0.0545	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0545	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Toxoplasma gondii	beta-tubulin, putative	0.0545	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0545	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0403	0.6076	0.6076
Echinococcus granulosus	beta tubulin	0.0545	1	1
Giardia lamblia	Beta tubulin	0.0545	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Echinococcus granulosus	tubulin beta 1 chain	0.0545	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0403	0.6076	0.6076
Brugia malayi	alpha-tubulin	0.0403	0.6076	0.6076
Plasmodium falciparum	alpha tubulin 2	0.0403	0.6076	0.4393
Echinococcus multilocularis	tubulin subunit TubB	0.0403	0.6076	0.6076
Echinococcus granulosus	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0276	0.2585	0.2585
Echinococcus granulosus	alpha tubulin	0.0403	0.6076	0.6076
Echinococcus multilocularis	peroxisome assembly protein 26	0.0403	0.6076	0.6076
Trypanosoma brucei	beta tubulin	0.0545	1	1
Brugia malayi	tubulin alpha-2 chain	0.0403	0.6076	0.6076
Echinococcus granulosus	Tubulin beta 2C chain	0.0545	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0403	0.6076	0.6076
Schistosoma mansoni	tubulin subunit beta	0.0545	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0403	0.6076	0.6076
Echinococcus granulosus	tubulin alpha chain	0.0403	0.6076	0.6076
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0545	1	1
Echinococcus granulosus	tubulin alpha chain	0.0403	0.6076	0.6076
Trypanosoma brucei	beta tubulin	0.0545	1	1
Plasmodium falciparum	alpha tubulin 1	0.0403	0.6076	0.4393
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0276	0.2585	0.1249
Leishmania major	beta tubulin	0.0545	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0545	1	1
Trypanosoma brucei	alpha tubulin	0.0403	0.6076	0.4393
Brugia malayi	Tubulin alpha-2 chain	0.0403	0.6076	0.6076
Echinococcus granulosus	tubulin subunit TubB	0.0403	0.6076	0.6076
Echinococcus multilocularis	Tubulin beta 2C chain	0.0545	1	1
Trypanosoma brucei	alpha tubulin	0.0403	0.6076	0.4393
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Echinococcus granulosus	tubulin subunit beta	0.0545	1	1
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Echinococcus granulosus	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Echinococcus multilocularis	beta tubulin	0.0545	1	1
Schistosoma mansoni	alpha tubulin	0.0403	0.6076	0.6076
Entamoeba histolytica	tubulin family protein	0.0545	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0291	0.3002	0.174
Loa Loa (eye worm)	tubulin alpha 2	0.0276	0.2585	0.2585
Giardia lamblia	Beta tubulin	0.0545	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0403	0.6076	0.6076
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0545	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Leishmania major	alpha tubulin	0.0403	0.6076	0.4393
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0403	0.6076	0.6076
Echinococcus multilocularis	beta tubulin	0.0545	1	1
Leishmania major	beta tubulin	0.0545	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0403	0.6076	0.5368
Trichomonas vaginalis	tubulin beta chain, putative	0.0403	0.6076	0.5368
Echinococcus multilocularis	tubulin beta 1 chain	0.0545	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0403	0.6076	0.4393
Leishmania major	beta tubulin	0.0545	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0403	0.6076	0.4393

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 22 nM	Binding affinity of the compound towards dopamine transporter (DAT)	ChEMBL.	12657288
Ki (binding)	= 22 nM	Binding affinity of the compound towards dopamine transporter (DAT)	ChEMBL.	12657288
Ki (binding)	= 480 nM	Binding affinity towards rat serotonin transporter (SERT)	ChEMBL.	12657288
Ki (binding)	= 480 nM	Binding affinity towards rat serotonin transporter (SERT)	ChEMBL.	12657288
Selectivity (binding)	= 22	Selectivity ratio of binding affinity of SERT over binding affinity of DAT	ChEMBL.	12657288

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL416198

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 38708