Detailed information for compound 1751462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.721 | Formula: C30H33FN2O7S2
  • H donors: 1 H acceptors: 5 LogP: 4.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@H](Oc2c(S1(=O)=O)ccc(c2)C#Cc1ccc(cc1)OC)CN(S(=O)(=O)c1ccccc1F)C)C
  • InChi: 1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m1/s1
  • InChiKey: YGCNTAWRLGQTMN-DQCZWYHMSA-N  


Substructure search Similarity search

Network

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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
Mycobacterium ulcerans polyketide synthase Pks9 0.0726 0.2228 0.2981
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0713 0.2149 0.2574
Echinococcus granulosus tyrosine protein kinase Srms 0.0422 0.0481 0.5
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1167 0.4752 0.6357
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Brugia malayi Protein kinase domain containing protein 0.0422 0.0481 0.0481
Mycobacterium ulcerans thioesterase TesA 0.0915 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0625 0.1644 0.2199
Mycobacterium leprae Probable polyketide synthase Pks1 0.1167 0.4752 0.6337
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1167 0.4752 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1167 0.4752 0.6337
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.1099 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase 0.1099 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0615 0.1592 0.1361
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0422 0.0481 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1065 0.4168 0.5576
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0884 0.3131 0.4188
Brugia malayi hypothetical protein 0.0422 0.0481 0.0481
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.1099 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1167 0.4752 0.6357
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1099 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.1845 0.8643 1
Echinococcus multilocularis tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1642 0.7476 1
Mycobacterium ulcerans thioesterase 0.0915 0.3311 0.443
Brugia malayi Protein kinase domain containing protein 0.0422 0.0481 0.0481
Echinococcus granulosus tyrosine kinase 0.0422 0.0481 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0782 0.2547 0.3708
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0422 0.0481 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.1099 0.4361 0.5834
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0422 0.0481 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1099 0.4361 0.5834
Echinococcus granulosus tyrosine protein kinase ABL1 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0422 0.0481 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1099 0.4361 0.5834
Brugia malayi Tyrosine-protein kinase abl-1 0.0422 0.0481 0.0481
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1099 0.4361 0.581
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0422 0.0481 0.5
Onchocerca volvulus 0.1026 0.3948 0.388
Mycobacterium ulcerans polyketide synthase 0.1167 0.4752 0.6357
Mycobacterium tuberculosis Probable thioesterase TesA 0.0915 0.3311 0.443
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1167 0.4752 0.6357
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0884 0.3131 0.4188
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1099 0.4361 0.5834
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1099 0.4361 0.4361
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0422 0.0481 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1099 0.4361 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.1642 0.7476 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1026 0.3948 0.528
Echinococcus granulosus tyrosine protein kinase shark 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.1167 0.4752 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0422 0.0481 0.5
Echinococcus granulosus c src tyrosine kinase 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine kinase 0.0422 0.0481 0.5
Onchocerca volvulus 0.1912 0.9025 0.9562
Brugia malayi SRC-1 0.0422 0.0481 0.0481
Echinococcus granulosus tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0726 0.2228 0.2941
Brugia malayi Protein kinase domain containing protein 0.0422 0.0481 0.0481
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0422 0.0481 0.5
Brugia malayi Protein kinase domain containing protein 0.0422 0.0481 0.0481
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1642 0.7476 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0789 0.2588 0.3461
Loa Loa (eye worm) acyl carrier protein 0.0505 0.096 0.0587
Echinococcus multilocularis tyrosine protein kinase Blk 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0422 0.0481 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.198 0.9416 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0378 0.0229 0.0306
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0444 0.061 0.0817
Loa Loa (eye worm) fatty acid synthase 0.1084 0.4277 0.4651
Brugia malayi SH2 domain containing protein 0.0422 0.0481 0.0481
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0422 0.0481 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0345 0.0042 0.0056
Schistosoma mansoni tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0884 0.3131 0.4155
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0915 0.3311 0.4398
Echinococcus multilocularis c src tyrosine kinase 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0422 0.0481 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0345 0.0042 0.0056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0726 0.2228 0.2981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1167 0.4752 0.6357
Echinococcus multilocularis tyrosine protein kinase shark 0.0422 0.0481 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1167 0.4752 0.6357
Brugia malayi Protein kinase domain containing protein 0.0422 0.0481 0.0481
Brugia malayi SH2 domain containing protein 0.0422 0.0481 0.0481
Echinococcus granulosus tyrosine protein kinase Src64B 0.0422 0.0481 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0898 0.3214 0.4299
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0422 0.0481 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0422 0.0481 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0422 0.0481 0.5
Brugia malayi protein-tyrosine kinase 0.0422 0.0481 0.0481
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0422 0.0481 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1065 0.4168 0.5576
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0422 0.0481 0.5
Brugia malayi AMP-binding enzyme family protein 0.1026 0.3948 0.3948
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1026 0.3948 0.4247
Mycobacterium leprae Polyketide synthase Pks13 0.1642 0.7476 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0422 0.0481 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0422 0.0481 0.5

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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