(2S,5S,8S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-2-((1H-indol-3-yl)methyl)-44-((S)-2-(2-((S)-2-acetamido-3-hydroxypropanamido)acetamido)-5-guanidinopentanamido)-32-(4-aminobutyl)-23,41-dibenzyl-26,38-di-sec-butyl-5,35-bis(3-guanidinopropyl)-20-((R)-1-hydroxyethyl)-8,17-bis(hydroxymethyl)-29-isopropyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazaheptatetracontane-1,47-dioic acid

ID: ALA4573196

Chembl Id: CHEMBL4573196

PubChem CID: 155563106

Max Phase: Preclinical

Molecular Formula: C96H149N29O26

Molecular Weight: 2125.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  QWXITWPMQUYSSB-BDDBCRLQSA-N

Alternative Forms

1. Parent:

   

   ALA4573196

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2125.43

Molecular Weight (Monoisotopic): 2124.1229

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Hojo K, Hossain MA, Tailhades J, Shabanpoor F, Wong LL, Ong-Pålsson EE, Kastman HE, Ma S, Gundlach AL, Rosengren KJ, Wade JD, Bathgate RA..  (2016)  Development of a Single-Chain Peptide Agonist of the Relaxin-3 Receptor Using Hydrocarbon Stapling.,  59  (16): [PMID:27464307] [10.1021/acs.jmedchem.6b00265]

Source

Source(1):

• Scientific Literature