Detailed information for compound 1621791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 950.719 | Formula: C42H32F14N6O4++
  • H donors: 0 H acceptors: 4 LogP: 8.93 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(C)C)C[n+]1ccc(cc1)c1nc(oc1C(C(C(F)(F)F)(F)F)(F)F)c1ccc(cc1)c1ccc(cc1)c1oc(c(n1)c1cc[n+](cc1)CC(=O)N(C)C)C(C(C(F)(F)F)(F)F)(F)F
  • InChi: 1S/C42H32F14N6O4/c1-59(2)29(63)21-61-17-13-25(14-18-61)31-33(37(43,44)39(47,48)41(51,52)53)65-35(57-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-58-32(26-15-19-62(20-16-26)22-30(64)60(3)4)34(66-36)38(45,46)40(49,50)42(54,55)56/h5-20H,21-22H2,1-4H3/q+2
  • InChiKey: MWOGXGMVYVDZOY-UHFFFAOYSA-N  

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 thioesterase TesA 0.0644 0.3377 0.4548
Mycobacterium ulcerans fatty acid synthase Fas 0.0243 0.0043 0.0058
Loa Loa (eye worm) fatty acid synthase 0.0762 0.4362 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0748 0.425 0.5698
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0796 0.4648 0.6238
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0487 0.2074 0.2793
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0748 0.425 0.5723
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0722 0.4026 0.399
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0598 0.2995 0.4033
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0555 0.2639 0.3554
Mycobacterium ulcerans Type I modular polyketide synthase 0.0748 0.425 0.5723
Mycobacterium ulcerans polyketide synthase Pks9 0.0487 0.2074 0.2793
Mycobacterium ulcerans Type I modular polyketide synthase 0.0748 0.425 0.5723
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0598 0.2995 0.4033
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0722 0.4026 0.5421
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0312 0.0622 0.0838
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.113 0.7426 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0748 0.425 0.5723
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0749 0.4251 0.5724
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0608 0.3079 0.4147
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0748 0.425 0.425
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0242 0.0035 0.0047
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0796 0.4648 0.626
Mycobacterium leprae Polyketide synthase Pks13 0.113 0.7426 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0796 0.4648 0.626
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0748 0.425 0.5698
Mycobacterium ulcerans polyketide synthase 0.0748 0.425 0.5723
Onchocerca volvulus 0.1344 0.9203 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.055 0.2597 0.3926
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0749 0.4251 0.5724
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0748 0.425 0.5723
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0501 0.2192 0.2725
Loa Loa (eye worm) hypothetical protein 0.1274 0.8616 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0796 0.4648 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0796 0.4648 0.6238
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0748 0.425 0.5723
Mycobacterium ulcerans polyketide synthase 0.0796 0.4648 0.626
Mycobacterium tuberculosis Probable thioesterase TesA 0.0644 0.3377 0.4548
Loa Loa (eye worm) hypothetical protein 0.0409 0.1426 0.0585
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0487 0.2074 0.2751
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0748 0.425 0.5723
Mycobacterium ulcerans thioesterase 0.0644 0.3377 0.4548
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0243 0.0043 0.0058
Mycobacterium tuberculosis Polyketide synthase Pks13 0.113 0.7426 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0796 0.4648 0.6238
Mycobacterium ulcerans polyketide synthase Pks13 0.113 0.7426 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0796 0.4648 0.626
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0439 0.1677 0.2258
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0598 0.2995 0.3998
Onchocerca volvulus Fatty acid synthase homolog 0.1392 0.9602 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0796 0.4648 0.626
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0796 0.4648 0.626
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0644 0.3377 0.4516
Brugia malayi AMP-binding enzyme family protein 0.0722 0.4026 0.4026

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.

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