Detailed information for compound 1183537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3940.67 | Formula: C185H304N46O48
  • H donors: 49 H acceptors: 48 LogP: -9.23 Rotable bonds: 172
    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)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)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCCN)CC(C)C)C)C)CC(C)C)CCCCN)C)CCCCN)CC(C)C)C)C)CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCC(=O)O)CC(C)C)C)C)CC(C)C)CCC(=O)O)C)CCC(=O)O)CC(C)C)C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)Cc1ccccc1)CC(C)C)Cc1ccccc1
  • InChi: 1S/C185H304N46O48/c1-94(2)78-128(175(269)229-138(88-117-54-38-34-39-55-117)180(274)230-149(103(19)20)182(276)197-93-142(233)209-119(58-42-46-72-186)166(260)224-129(79-95(3)4)171(265)204-105(22)151(245)198-109(26)157(251)220-133(83-99(11)12)176(270)216-121(59-43-47-73-187)163(257)202-113(30)155(249)214-123(61-45-49-75-189)168(262)225-130(80-96(5)6)172(266)205-106(23)152(246)199-110(27)158(252)221-134(84-100(13)14)177(271)217-122(60-44-48-74-188)164(258)208-115(32)184(278)279)211-143(234)90-195-162(256)137(87-116-52-36-33-37-53-116)228-167(261)120(62-50-76-193-185(191)192)210-141(232)92-196-181(275)140-63-51-77-231(140)183(277)139(89-118-56-40-35-41-57-118)212-144(235)91-194-161(255)124(64-68-145(236)237)218-178(272)135(85-101(15)16)222-159(253)111(28)200-154(248)108(25)207-174(268)132(82-98(9)10)227-170(264)127(67-71-148(242)243)215-156(250)114(31)203-165(259)125(65-69-146(238)239)219-179(273)136(86-102(17)18)223-160(254)112(29)201-153(247)107(24)206-173(267)131(81-97(7)8)226-169(263)126(66-70-147(240)241)213-150(244)104(21)190/h33-41,52-57,94-115,119-140,149H,42-51,58-93,186-190H2,1-32H3,(H,194,255)(H,195,256)(H,196,275)(H,197,276)(H,198,245)(H,199,246)(H,200,248)(H,201,247)(H,202,257)(H,203,259)(H,204,265)(H,205,266)(H,206,267)(H,207,268)(H,208,258)(H,209,233)(H,210,232)(H,211,234)(H,212,235)(H,213,244)(H,214,249)(H,215,250)(H,216,270)(H,217,271)(H,218,272)(H,219,273)(H,220,251)(H,221,252)(H,222,253)(H,223,254)(H,224,260)(H,225,262)(H,226,263)(H,227,264)(H,228,261)(H,229,269)(H,230,274)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,278,279)(H4,191,192,193)/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,149-/m0/s1
  • InChiKey: DYBUEOSYRRYMBC-CNUFYRSXSA-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
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.5539 0.5
Onchocerca volvulus 0.0079 0.1086 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0079 0.1086 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0111 0.177 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0111 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0087 0.0141
Brugia malayi beta-lactamase 0.0079 0.1086 0.1765
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.177 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0079 0.1086 0.1765
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.177 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.177 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0079 0.1086 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.2415 0.1491
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.5539 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0111 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Loa Loa (eye worm) beta-lactamase 0.0079 0.1086 0.1765
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.177 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0079 0.1086 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.2415 1
Trypanosoma brucei calpain-like protein, putative 0.0111 0.177 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0111 0.177 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.177 1
Onchocerca volvulus 0.0079 0.1086 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.177 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.5539 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.177 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0079 0.1086 0.1765
Toxoplasma gondii ABC1 family protein 0.0079 0.1086 0.5
Brugia malayi Cytochrome P450 family protein 0.0031 0.0087 0.0141
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.177 1
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.5539 0.5
Onchocerca volvulus 0.0079 0.1086 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.177 1
Plasmodium vivax hypothetical protein, conserved 0.0079 0.1086 0.5
Loa Loa (eye worm) tumor suppressor 0.032 0.6152 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.177 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Trypanosoma brucei hypothetical protein 0.0111 0.177 1
Brugia malayi beta-lactamase family protein 0.0079 0.1086 0.1765
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0079 0.1086 0.5
Brugia malayi beta-lactamase family protein 0.0079 0.1086 0.1765
Trypanosoma brucei calpain, putative 0.0111 0.177 1
Brugia malayi tumor suppressor. 0.032 0.6152 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.2415 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1086 0.1765
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.5539 1

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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