Detailed information for compound 914458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3562.07 | Formula: C165H243N44O39PS2
  • H donors: 44 H acceptors: 34 LogP: -5.48 Rotable bonds: 148
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)CCCCNC(=O)c1cc(N=C=S)ccc1c1c2ccc(=O)cc2oc2c1ccc(c2)O)CCC(=O)N)CC(C)C)CO)CCCCN)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)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](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)CCC(=O)N)CCCCN)Cc1ccccc1)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCSC)CCCCN
  • InChi: 1S/C165H243N44O39PS2/c1-9-94(5)140(209-154(232)122(57-60-135(172)216)199-146(224)114(190-96(7)211)41-28-67-183-163(174)175)161(239)202-117(40-21-26-65-169)153(231)208-141(95(6)10-2)162(240)206-128(83-100-89-187-112-36-17-15-34-106(100)112)159(237)203-126(80-97-31-12-11-13-32-97)157(235)200-121(56-59-134(171)215)151(229)205-129(87-136(173)217)160(238)197-119(43-30-69-185-165(178)179)148(226)195-118(42-29-68-184-164(176)177)149(227)201-123(61-78-251-8)152(230)194-116(39-20-25-64-168)150(228)204-127(82-99-88-186-111-35-16-14-33-105(99)111)158(236)196-115(38-19-24-63-167)147(225)193-113(37-18-23-62-166)143(221)181-70-72-244-74-76-246-77-75-245-73-71-182-145(223)130(91-210)207-155(233)124(79-93(3)4)192-138(219)90-188-144(222)120(55-58-133(170)214)198-156(234)125(81-98-45-50-104(51-46-98)248-249(241,242)243)191-137(218)44-22-27-66-180-142(220)110-84-101(189-92-250)47-52-107(110)139-108-53-48-102(212)85-131(108)247-132-86-103(213)49-54-109(132)139/h11-17,31-36,45-54,84-86,88-89,93-95,113-130,140-141,186-187,210,212H,9-10,18-30,37-44,55-83,87,90-91,166-169H2,1-8H3,(H2,170,214)(H2,171,215)(H2,172,216)(H2,173,217)(H,180,220)(H,181,221)(H,182,223)(H,188,222)(H,190,211)(H,191,218)(H,192,219)(H,193,225)(H,194,230)(H,195,226)(H,196,236)(H,197,238)(H,198,234)(H,199,224)(H,200,235)(H,201,227)(H,202,239)(H,203,237)(H,204,228)(H,205,229)(H,206,240)(H,207,233)(H,208,231)(H,209,232)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H2,241,242,243)/t94-,95-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,140-,141-/m0/s1
  • InChiKey: RJKZWVRDDPSXSD-GBLJVCFHSA-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
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.021 0.0703 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0197 0.0636 0.0636
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.021 0.0703 0.0563
Brugia malayi Presenilin family protein 0.021 0.0703 0.0703
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.021 0.0703 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.021 0.0703 1
Brugia malayi gamma-secretase subunit pen-2 0.0197 0.0636 0.0636
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2016 1 1
Echinococcus multilocularis presenilin 0.021 0.0703 0.0563
Trypanosoma cruzi Aph-1 protein, putative 0.0786 0.3665 1
Brugia malayi hypothetical protein 0.0102 0.0148 0.0148
Schistosoma mansoni gamma-secretase subunit aph-1 0.2016 1 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.2016 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0148 0.0148
Trypanosoma brucei Aph-1 protein, putative 0.0786 0.3665 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.021 0.0703 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.2016 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.021 0.0703 0.5
Echinococcus granulosus presenilin enhancer 2 0.0197 0.0636 0.0495
Toxoplasma gondii hypothetical protein 0.0074 0 0.5
Echinococcus multilocularis presenilin enhancer 2 0.0197 0.0636 0.0495
Echinococcus granulosus presenilin 0.021 0.0703 0.0563
Trypanosoma cruzi Aph-1 protein, putative 0.0786 0.3665 1
Brugia malayi hypothetical protein 0.0102 0.0148 0.0148

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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