(2R,5S,8R,11S,14R,17S,31S,34S,40S)-17,40,44-triamino-5,11-bis((14S,17S,23S)-23,27-diamino-14,17-bis(4-hydroxybenzyl)-6,13,16,19,22-pentaoxo-5,12,15,18,21-pentaazaheptacosyl)-31,34-bis(4-hydroxybenzyl)-2,8,14-trimethyl-4,7,10,13,16,23,30,33,36,39-decaoxo-3,6,9,12,15,22,29,32,35,38-decaazatetratetracontan-1-oic acid

ID: ALA1241020

Chembl Id: CHEMBL1241020

PubChem CID: 52949251

Max Phase: Preclinical

Molecular Formula: C123H185N27O28

Molecular Weight: 2489.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@H](CCCCNC(=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)[C@@H](C)NC(=O)[C@H](CCCCNC(=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)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O

Standard InChI:  InChI=1S/C123H185N27O28/c1-76(140-114(168)94(130)28-13-22-61-131-103(157)31-7-4-19-64-134-115(169)97(67-79-34-46-85(151)47-35-79)148-120(174)100(70-82-40-52-88(154)53-41-82)143-106(160)73-137-111(165)91(127)25-10-16-58-124)109(163)146-95(29-14-23-62-132-104(158)32-8-5-20-65-135-116(170)98(68-80-36-48-86(152)49-37-80)149-121(175)101(71-83-42-54-89(155)55-43-83)144-107(161)74-138-112(166)92(128)26-11-17-59-125)118(172)141-77(2)110(164)147-96(119(173)142-78(3)123(177)178)30-15-24-63-133-105(159)33-9-6-21-66-136-117(171)99(69-81-38-50-87(153)51-39-81)150-122(176)102(72-84-44-56-90(156)57-45-84)145-108(162)75-139-113(167)93(129)27-12-18-60-126/h34-57,76-78,91-102,151-156H,4-33,58-75,124-130H2,1-3H3,(H,131,157)(H,132,158)(H,133,159)(H,134,169)(H,135,170)(H,136,171)(H,137,165)(H,138,166)(H,139,167)(H,140,168)(H,141,172)(H,142,173)(H,143,160)(H,144,161)(H,145,162)(H,146,163)(H,147,164)(H,148,174)(H,149,175)(H,150,176)(H,177,178)/t76-,77-,78-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1

Standard InChI Key:  RYPCOEAQVLILGQ-GTBINUOFSA-N

Alternative Forms

1. Parent:

   

   ALA1241020

   (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[6-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]hexanoyl]amino]propanoyl]amino]-6-[6-[

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: 2489.99

Molecular Weight (Monoisotopic): 2488.3882

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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