Detailed information for compound 402800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2494.74 | Formula: C99H172N50O27
  • H donors: 44 H acceptors: 27 LogP: -17.44 Rotable bonds: 116
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=N)NCCC[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)NCC(=O)NCC(=O)N)CCC(=O)N)CCCNC(=N)N)CCC(=O)O)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CCCNC(=N)N)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]([C@H](O)C)NC(=O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)C)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N
  • InChi: 1S/C99H172N50O27/c1-47(134-77(163)62(26-29-67(101)152)144-84(170)60(24-13-41-130-99(120)121)146-90(176)74(48(2)150)149-70(155)30-32-73(159)160)75(161)135-52(16-5-33-122-91(104)105)78(164)138-59(23-12-40-129-98(118)119)86(172)148-65(43-68(102)153)89(175)142-56(20-9-37-126-95(112)113)81(167)137-53(17-6-34-123-92(106)107)79(165)136-54(18-7-35-124-93(108)109)80(166)139-58(22-11-39-128-97(116)117)85(171)147-64(42-49-44-131-51-15-4-3-14-50(49)51)88(174)141-57(21-10-38-127-96(114)115)83(169)145-63(27-31-72(157)158)87(173)140-55(19-8-36-125-94(110)111)82(168)143-61(25-28-66(100)151)76(162)133-46-71(156)132-45-69(103)154/h3-4,14-15,44,47-48,52-65,74,131,150H,5-13,16-43,45-46H2,1-2H3,(H2,100,151)(H2,101,152)(H2,102,153)(H2,103,154)(H,132,156)(H,133,162)(H,134,163)(H,135,161)(H,136,165)(H,137,167)(H,138,164)(H,139,166)(H,140,173)(H,141,174)(H,142,175)(H,143,168)(H,144,170)(H,145,169)(H,146,176)(H,147,171)(H,148,172)(H,149,155)(H,157,158)(H,159,160)(H4,104,105,122)(H4,106,107,123)(H4,108,109,124)(H4,110,111,125)(H4,112,113,126)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)/t47-,48+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-/m0/s1
  • InChiKey: UQWUIYNQZQPBFJ-OSLUUBBPSA-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
Brugia malayi hypothetical protein 0.0196 0.0425 0.0425
Echinococcus granulosus presenilin 0.0402 0.2013 0.1659
Schistosoma mansoni gamma-secretase subunit aph-1 0.1436 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0402 0.2013 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.0425 0.0425
Entamoeba histolytica presenilin 1 peptidase, putative 0.0402 0.2013 0.5
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0377 0.1823 0.1823
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0402 0.2013 1
Echinococcus multilocularis presenilin 0.0402 0.2013 0.1659
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0402 0.2013 0.1659
Trypanosoma brucei Aph-1 protein, putative 0.056 0.3234 1
Brugia malayi Presenilin family protein 0.0402 0.2013 0.2013
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0402 0.2013 0.5
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1436 1 1
Toxoplasma gondii hypothetical protein 0.0141 0 0.5
Echinococcus multilocularis presenilin enhancer 2 0.0377 0.1823 0.146
Echinococcus multilocularis gamma secretase subunit aph 1 0.1436 1 1
Brugia malayi hypothetical protein 0.0196 0.0425 0.0425
Trypanosoma cruzi Aph-1 protein, putative 0.056 0.3234 1
Brugia malayi gamma-secretase subunit pen-2 0.0377 0.1823 0.1823
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0402 0.2013 1
Echinococcus granulosus presenilin enhancer 2 0.0377 0.1823 0.146
Trypanosoma cruzi Aph-1 protein, putative 0.056 0.3234 1
Echinococcus granulosus gamma secretase subunit aph 1 0.1436 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 42 nM Dissociation constant against stem loop IIB region of RRE-response element RNA was reported ChEMBL. 10714504

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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