TDR Targets

Basic information

Technical information

TDR Targets ID: 1399100
Name: N-(2-bromo-4-methylphenyl)-2-[4-(4-methylpipe ridin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]ace tamide
MW: 532.45 | Formula: C24H26BrN3O4S
H donors: 1 H acceptors: 4 LogP: 3.62 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC1CCN(CC1)S(=O)(=O)c1cn(CC(=O)Nc2ccc(cc2Br)C)c(=O)c2c1cccc2
InChi: 1S/C24H26BrN3O4S/c1-16-9-11-28(12-10-16)33(31,32)22-14-27(24(30)19-6-4-3-5-18(19)22)15-23(29)26-21-8-7-17(2)13-20(21)25/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29)
InChiKey: QZICDCMQUPUHTR-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

N-(2-bromo-4-methyl-phenyl)-2-[4-[(4-methyl-1-piperidyl)sulfonyl]-1-oxo-2-isoquinolyl]acetamide
N-(2-bromo-4-methylphenyl)-2-[4-[(4-methyl-1-piperidinyl)sulfonyl]-1-oxo-2-isoquinolyl]acetamide
N-(2-bromo-4-methyl-phenyl)-2-[1-keto-4-[(4-methyl-1-piperidyl)sulfonyl]-2-isoquinolyl]acetamide
N-(2-bromo-4-methyl-phenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxo-isoquinolin-2-yl]ethanamide
C265-0718
NCGC00106775-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus granulosus	leucine aminopeptidase protein	0.012	0.0783	0.0703
Loa Loa (eye worm)	neuropeptide F receptor	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0071	0.015	1
Schistosoma mansoni	amine GPCR	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.007	0.0127	0.0127
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1092	0.2991
Schistosoma mansoni	hypothetical protein	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.007	0.0127	0.1036
Schistosoma mansoni	neuropeptide receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	opsin-like receptor	0.0066	0.0087	0.0087
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.012	0.0783	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.007	0.0127	0.0127
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Onchocerca volvulus		0.0066	0.0087	0.0707
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2819	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0066	0.0087	0.0707
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0342	0.365	0.3594
Brugia malayi	Peptidase family M1 containing protein	0.007	0.0127	0.0136
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	G-protein coupled receptor	0.0066	0.0087	0.0237
Loa Loa (eye worm)	melatonin receptor type 1A	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus granulosus	aminopeptidase N	0.0154	0.1223	0.1146
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Schistosoma mansoni	adenoreceptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0131	0.0926	0.2538
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	hypothetical protein	0.0066	0.0087	0.0087
Schistosoma mansoni	neuropeptide f receptor 76f	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Chlamydia trachomatis	cytosol aminopeptidase	0.012	0.0783	0.5
Schistosoma mansoni	biogenic amine receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0324	0.0888
Brugia malayi	hypothetical protein	0.0295	0.3048	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	neuropeptide receptor	0.0066	0.0087	0.0087
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.007	0.0127	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0066	0.0087	0.0237
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0071	0.015	1
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	myosin xvIII	0.0066	0.0087	0.0087
Schistosoma mansoni	opsin-like receptor	0.0066	0.0087	0.0087
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0071	0.015	1
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	neuropeptide receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0342	0.365	0.365
Loa Loa (eye worm)	G-protein coupled receptor	0.0066	0.0087	0.0237
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0066	0.0087	0.0087
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.007	0.0127	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0066	0.0087	0.0087
Loa Loa (eye worm)	aminopeptidase N	0.007	0.0127	0.0347
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Brugia malayi	hypothetical protein	0.007	0.0127	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Brugia malayi	MH2 domain containing protein	0.0144	0.1092	0.3394
Schistosoma mansoni	histamine h1 receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	biogenic amine receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0342	0.365	1
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0071	0.015	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Schistosoma mansoni	hypothetical protein	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	hypothetical protein	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	opsin-like receptor	0.0066	0.0087	0.0087
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.012	0.0783	0.5
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	leucine aminopeptidase protein	0.012	0.0783	0.0703
Onchocerca volvulus		0.0066	0.0087	0.0707
Brugia malayi	Peptidase family M1 containing protein	0.0154	0.1223	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	neuropeptide F-like receptor	0.0066	0.0087	0.0087
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	neuropeptide receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0066	0.0087	0.0237
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.007	0.0127	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0621	0.1701
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0071	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0127	0.0041
Echinococcus multilocularis	aminopeptidase N	0.0154	0.1223	0.1146
Schistosoma mansoni	neuropeptide F-like receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	amine GPCR	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	amine GPCR	0.0066	0.0087	0.0087
Schistosoma mansoni	amine GPCR	0.0066	0.0087	0.0087
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.012	0.0783	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0066	0.0087	0.0237
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0066	0.0087	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Onchocerca volvulus		0.0066	0.0087	0.0707
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0066	0.0087	0.0237
Toxoplasma gondii	leucyl aminopeptidase LAP	0.012	0.0783	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	tumor protein p63	0.0408	0.4502	0.4455
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0342	0.365	0.3594
Schistosoma mansoni	amine GPCR	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	growth hormone secretagogue receptor	0.0066	0.0087	0.0087
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0066	0.0087	0.0087
Echinococcus granulosus	tumor protein p63	0.0408	0.4502	0.4455
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Schistosoma mansoni	biogenic amine receptor	0.0066	0.0087	0.0087
Mycobacterium ulcerans	leucyl aminopeptidase	0.012	0.0783	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0066	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0087	0.0237
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0066	0.0087	0.0087
Onchocerca volvulus		0.0066	0.0087	0.0707
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0066	0.0087	0.0087
Loa Loa (eye worm)	neuropeptide F receptor	0.0066	0.0087	0.0237
Loa Loa (eye worm)	TYRA-2 protein	0.0066	0.0087	0.0237
Entamoeba histolytica	aminopeptidase, putative	0.007	0.0127	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1092	0.2991
Onchocerca volvulus		0.0154	0.1223	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1516553

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1399100