Detailed information for compound 1811870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3756.14 | Formula: C150H236N46O55S6
  • H donors: 53 H acceptors: 55 LogP: -31.2 Rotable bonds: 155
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CS)CCCNC(=N)N)CCCCN)C(C)C)[C@H](O)C)CC(=O)N)CC(=O)N)CCC(=O)O)CC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)NC[C@H](CS)N)CO)CCC(=O)N)CS)Cc1ccc(cc1)O)CC(=O)N)CCC(=O)O)CC(=O)N)CS)CS)CO)CCC(=O)N)CO)CS)Cc1ccccc1
  • InChi: 1S/C150H236N46O55S6/c1-7-68(4)116(164-55-73(153)61-252)148(249)196-46-18-26-101(196)141(242)185-91(58-197)120(221)166-56-109(210)167-82(32-37-103(155)204)146(247)194-44-16-25-100(194)142(243)190-98(66-257)147(248)195-45-17-24-99(195)140(241)180-83(48-72-27-29-74(202)30-28-72)129(230)179-88(52-107(159)208)131(232)173-81(35-40-113(216)217)126(227)178-89(53-108(160)209)132(233)187-96(64-255)138(239)189-95(63-254)137(238)184-92(59-198)134(235)174-78(31-36-102(154)203)127(228)183-93(60-199)135(236)188-97(65-256)139(240)193-117(69(5)200)144(245)181-84(47-71-19-9-8-10-20-71)128(229)170-75(21-11-13-41-151)121(222)171-79(33-38-111(212)213)125(226)177-87(51-106(158)207)130(231)172-80(34-39-112(214)215)124(225)176-85(49-104(156)205)119(220)165-57-110(211)168-86(50-105(157)206)133(234)192-118(70(6)201)145(246)191-115(67(2)3)143(244)175-76(22-12-14-42-152)122(223)169-77(23-15-43-163-150(161)162)123(224)186-94(62-253)136(237)182-90(149(250)251)54-114(218)219/h8-10,19-20,27-30,67-70,73,75-101,115-118,164,197-202,252-257H,7,11-18,21-26,31-66,151-153H2,1-6H3,(H2,154,203)(H2,155,204)(H2,156,205)(H2,157,206)(H2,158,207)(H2,159,208)(H2,160,209)(H,165,220)(H,166,221)(H,167,210)(H,168,211)(H,169,223)(H,170,229)(H,171,222)(H,172,231)(H,173,232)(H,174,235)(H,175,244)(H,176,225)(H,177,226)(H,178,227)(H,179,230)(H,180,241)(H,181,245)(H,182,237)(H,183,228)(H,184,238)(H,185,242)(H,186,224)(H,187,233)(H,188,236)(H,189,239)(H,190,243)(H,191,246)(H,192,234)(H,193,240)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,250,251)(H4,161,162,163)/t68-,69+,70+,73+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,115-,116-,117-,118-/m0/s1
  • InChiKey: LUVTWYAWZVJSFR-NTPPUBEGSA-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
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0358 0.0309 0.0803
Schistosoma mansoni dihydroorotate dehydrogenase 0.9069 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.9069 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.9069 1 0.5
Schistosoma mansoni tyrosine kinase 0.0601 0.058 0.0576
Schistosoma mansoni tyrosine kinase 0.0358 0.0309 0.0305
Echinococcus multilocularis mitogen activated protein kinase 0.1744 0.1851 0.4808
Schistosoma mansoni tyrosine kinase 0.0358 0.0309 0.0305
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.9069 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0083 0.0004 0.0011
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.9069 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3541 0.3851 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.9069 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.1744 0.1851 0.4803
Echinococcus granulosus epidermal growth factor receptor 0.0601 0.058 0.1498
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.9069 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.3541 0.3851 0.3848
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3541 0.3851 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0601 0.058 0.1498
Echinococcus granulosus insulin receptor 0.0358 0.0309 0.0793
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.3541 0.3851 0.5
Giardia lamblia Kinase, CMGC MAPK 0.1744 0.1851 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3541 0.3851 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3541 0.3851 1
Brugia malayi Protein kinase domain containing protein 0.0358 0.0309 0.0305
Schistosoma mansoni tyrosine kinase 0.0595 0.0573 0.0569
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.9069 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1744 0.1851 0.4808
Brugia malayi MAP kinase sur-1 0.1744 0.1851 0.1848
Schistosoma mansoni tyrosine kinase 0.0595 0.0573 0.0569
Loa Loa (eye worm) TK/INSR protein kinase 0.0358 0.0309 0.1651
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.3541 0.3851 0.2453
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3541 0.3851 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3541 0.3851 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.3541 0.3851 1
Echinococcus granulosus epidermal growth factor receptor 0.1119 0.1156 0.2995
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.9069 1 1
Schistosoma mansoni tyrosine kinase 0.0601 0.058 0.0576
Leishmania major dihydroorotate dehydrogenase 0.9069 1 1
Echinococcus granulosus mitogen activated protein kinase 0.1744 0.1851 0.4803
Schistosoma mansoni serine/threonine protein kinase 0.1744 0.1851 0.1848
Schistosoma mansoni tyrosine kinase 0.1119 0.1156 0.1152
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0358 0.0309 0.0793
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3541 0.3851 1
Brugia malayi Furin-like cysteine rich region family protein 0.1119 0.1156 0.1152
Echinococcus multilocularis 0.0346 0.0297 0.077
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.9069 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.9069 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.1119 0.1156 0.3002
Plasmodium falciparum dihydroorotate dehydrogenase 0.9069 1 0.5
Echinococcus multilocularis insulin receptor 0.0358 0.0309 0.0803
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.9069 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1744 0.1851 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3541 0.3851 1
Schistosoma mansoni tyrosine kinase 0.0595 0.0573 0.0569
Loa Loa (eye worm) TK/EGFR protein kinase 0.1119 0.1156 0.6236
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3541 0.3851 1
Echinococcus multilocularis epidermal growth factor receptor 0.0601 0.058 0.1506

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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