Detailed information for compound 951022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1652.71 | Formula: C68H72F3N15O21S5
  • H donors: 11 H acceptors: 20 LogP: 1.54 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C(F)(F)F.CO/C(=C\1/NC(=O)[C@@H](NC(=O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@H]2NC(=O)c3nc([C@@H](NC(=O)c4nc1sc4)[C@@H]1OCc4c(C(=O)OC2)n(c2c4c(COC(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)O)N(C)C)ccc2)O)sc3)c1scc(n1)C(=O)NCCNC(=O)CN1CCOCC1)[C@H](O)C)/C
  • InChi: 1S/C66H71N15O19S5.C2HF3O2/c1-28(82)45-58(89)77-46(29(2)94-7)61-73-39(27-103-61)57(88)78-49-51-52(100-43-18-66(4,92)53(79(5)6)30(3)99-43)65(91)97-20-31-9-8-10-40-44(31)33(21-96-51)50(81(40)93)64(90)98-22-34(69-55(86)37-26-105-63(49)74-37)60-70-35(23-102-60)47-32(59-71-38(25-101-59)56(87)76-45)17-41(83)48(75-47)62-72-36(24-104-62)54(85)68-12-11-67-42(84)19-80-13-15-95-16-14-80;3-2(4,5)1(6)7/h8-10,17,23-28,30,34,43,45,49,51-53,82-83,92-93H,11-16,18-22H2,1-7H3,(H,67,84)(H,68,85)(H,69,86)(H,76,87)(H,77,89)(H,78,88);(H,6,7)/b46-29+;/t28-,30+,34+,43+,45+,49+,51+,52+,53-,66+;/m1./s1
  • InChiKey: QDOVOISOMYOLFD-GAJXXYGBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis high affinity choline transporter 1 0.0123 0.2139 0.2036
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0299 0.5
Brugia malayi Thioredoxin reductase 0.0055 0.0643 0.2556
Echinococcus granulosus sodium:glucose cotransporter 2 0.0481 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0481 1 1
Echinococcus multilocularis snurportin 1 0.0332 0.6742 0.6699
Echinococcus granulosus high affinity choline transporter 1 0.0123 0.2139 0.2036
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0299 0.0172
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0123 0.2139 1
Plasmodium falciparum glutathione reductase 0.0055 0.0643 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0299 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0299 1
Trichomonas vaginalis esterase, putative 0.0039 0.0299 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Plasmodium falciparum thioredoxin reductase 0.0055 0.0643 1
Trypanosoma brucei trypanothione reductase 0.0055 0.0643 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0138 0.2481 1
Brugia malayi RNA, U transporter 1 0.0089 0.1389 0.627
Echinococcus granulosus solute carrier family 5 0.0481 1 1
Schistosoma mansoni high-affinity choline transporter 0.0123 0.2139 0.2036
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Loa Loa (eye worm) hypothetical protein 0.0123 0.2139 0.3039
Entamoeba histolytica hypothetical protein 0.0039 0.0299 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0332 0.6742 1
Brugia malayi hypothetical protein 0.0039 0.0299 0.0842
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0123 0.2139 0.2036
Loa Loa (eye worm) beta-lactamase 0.0039 0.0299 0.0257
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0124 0.2176 0.4082
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0299 0.0172
Schistosoma mansoni inositol transporter 0.0481 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0123 0.2139 0.2036
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0299 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.0299 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0643 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0299 0.0172
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0299 0.3309
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0299 0.0172
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0299 0.4654
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0643 0.0747
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0124 0.2176 0.4082
Schistosoma mansoni hypothetical protein 0.0332 0.6742 0.6699
Schistosoma mansoni sodium/solute symporter 0.0123 0.2139 0.2036
Echinococcus granulosus sodium:myo inositol cotransporter 0.0481 1 1
Mycobacterium tuberculosis Probable reductase 0.0124 0.2176 0.4082
Loa Loa (eye worm) glutathione reductase 0.0055 0.0643 0.0777
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0299 0.3309
Echinococcus granulosus snurportin 1 0.0332 0.6742 0.6699
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0299 1
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0643 0.0777
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0643 0.052
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0138 0.2481 0.4745
Plasmodium vivax glutathione reductase, putative 0.0055 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Onchocerca volvulus 0.0123 0.2139 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0124 0.2176 0.4082
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0299 0.0846
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Mycobacterium tuberculosis Probable dehydrogenase 0.0124 0.2176 0.4082
Entamoeba histolytica hypothetical protein 0.0039 0.0299 1
Mycobacterium ulcerans lipase LipD 0.0039 0.0299 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0124 0.2176 0.8603
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0299 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.2481 0.4745
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0299 0.0172
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0299 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0643 0.052
Leishmania major hypothetical protein, conserved 0.0039 0.0299 0.4654
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0481 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0124 0.2176 0.4082
Brugia malayi beta-lactamase family protein 0.0039 0.0299 0.0846
Loa Loa (eye worm) hypothetical protein 0.0039 0.0299 0.0257
Brugia malayi glutathione reductase 0.0055 0.0643 0.2556
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0299 0.0172
Schistosoma mansoni inositol transporter 0.0481 1 1
Brugia malayi beta-lactamase 0.0039 0.0299 0.0846
Mycobacterium ulcerans hypothetical protein 0.0039 0.0299 0.5
Echinococcus multilocularis solute carrier family 5 0.0481 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0299 0.0257
Entamoeba histolytica hypothetical protein 0.0039 0.0299 1
Schistosoma mansoni hypothetical protein 0.0039 0.0299 0.0172
Toxoplasma gondii ABC1 family protein 0.0039 0.0299 0.0846
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0138 0.2481 0.4745
Entamoeba histolytica hypothetical protein 0.0039 0.0299 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.0643 0.2556
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0299 0.0172
Leishmania major trypanothione reductase 0.0055 0.0643 1
Brugia malayi beta-lactamase family protein 0.0039 0.0299 0.0846
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0248 0.4898 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.2139 0.3039
Brugia malayi GH02984p 0.0123 0.2139 1
Brugia malayi Sodium:solute symporter family protein 0.0123 0.2139 1
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0643 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0299 0.4654

Activities

No activities found for this compound.

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

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.