N1-((5S,11S,14S,44S,47S,53S)-1,5,53,57-tetraamino-29-((15S,18S,24S)-24,28-diamino-15,18-bis(4-hydroxybenzyl)-7,14,17,20,23-pentaoxo-2-oxa-6,13,16,19,22-pentaazaoctacosyl)-11,14,44,47-tetrakis(4-hydroxybenzyl)-6,9,12,15,22,36,43,46,49,52-decaoxo-27,31-dioxa-7,10,13,16,23,35,42,45,48,51-decaazaheptapentacontan-29-yl)succinamide

ID: ALA1241019

Chembl Id: CHEMBL1241019

PubChem CID: 16143282

Max Phase: Preclinical

Molecular Formula: C113H169N23O26

Molecular Weight: 2265.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)NCCCOCC(COCCCNC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)(COCCCNC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)CCC(N)=O

Standard InChI:  InChI=1S/C113H169N23O26/c114-51-10-7-19-87(117)104(151)127-69-101(148)130-93(66-78-31-43-84(140)44-32-78)110(157)133-90(63-75-25-37-81(137)38-26-75)107(154)124-54-13-1-4-22-97(144)121-57-16-60-160-72-113(136-100(147)50-49-96(120)143,73-161-61-17-58-122-98(145)23-5-2-14-55-125-108(155)91(64-76-27-39-82(138)40-28-76)134-111(158)94(67-79-33-45-85(141)46-34-79)131-102(149)70-128-105(152)88(118)20-8-11-52-115)74-162-62-18-59-123-99(146)24-6-3-15-56-126-109(156)92(65-77-29-41-83(139)42-30-77)135-112(159)95(68-80-35-47-86(142)48-36-80)132-103(150)71-129-106(153)89(119)21-9-12-53-116/h25-48,87-95,137-142H,1-24,49-74,114-119H2,(H2,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,154)(H,125,155)(H,126,156)(H,127,151)(H,128,152)(H,129,153)(H,130,148)(H,131,149)(H,132,150)(H,133,157)(H,134,158)(H,135,159)(H,136,147)/t87-,88-,89-,90-,91-,92-,93-,94-,95-/m0/s1

Standard InChI Key:  UNHGPJBCVIVFBX-AIAPBGOKSA-N

Alternative Forms

1. Parent:

   

   ALA1241019

   N'-[1,3-bis[3-[6-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]propoxy]-2-[3-[6-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2265.73

Molecular Weight (Monoisotopic): 2264.2609

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References

1. Fournel S, Wieckowski S, Sun W, Trouche N, Dumortier H, Bianco A, Chaloin O, Habib M, Peter JC, Schneider P, Vray B, Toes RE, Offringa R, Melief CJ, Hoebeke J, Guichard G..  (2005)  C3-symmetric peptide scaffolds are functional mimetics of trimeric CD40L.,  1  (7): [PMID:16370373] [10.1038/nchembio746]

Source

Source(1):

• Scientific Literature