(4S)-4-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(3S,6S,9S,12S,16Z,21S)-21-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S)-4-guanidino-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-9-(3-guanidinopropyl)-3-isopropyl-6,12,21-trimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA4474183

Chembl Id: CHEMBL4474183

PubChem CID: 155536903

Max Phase: Preclinical

Molecular Formula: C95H142N28O26

Molecular Weight: 2092.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)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](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C95H142N28O26/c1-51(2)74-87(145)123-95(7,90(149)119-64(41-55-25-14-12-15-26-55)83(141)121-75(53(4)127)86(144)117-68(49-125)78(136)107-45-70(129)106-46-71(130)112-69(50-126)84(142)113-61(32-23-39-103-92(98)99)81(139)116-66(88(146)147)43-57-44-105-59-30-19-18-29-58(57)59)37-21-11-9-8-10-20-36-94(6,89(148)118-62(33-24-40-104-93(100)101)79(137)109-52(3)76(134)120-74)122-85(143)65(42-56-27-16-13-17-28-56)115-82(140)63(34-35-73(132)133)114-80(138)60(31-22-38-102-91(96)97)111-72(131)47-108-77(135)67(48-124)110-54(5)128/h8-9,12-19,25-30,44,51-53,60-69,74-75,105,124-127H,10-11,20-24,31-43,45-50H2,1-7H3,(H,106,129)(H,107,136)(H,108,135)(H,109,137)(H,110,128)(H,111,131)(H,112,130)(H,113,142)(H,114,138)(H,115,140)(H,116,139)(H,117,144)(H,118,148)(H,119,149)(H,120,134)(H,121,141)(H,122,143)(H,123,145)(H,132,133)(H,146,147)(H4,96,97,102)(H4,98,99,103)(H4,100,101,104)/b9-8-/t52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,94-,95-/m0/s1

Standard InChI Key:  OPBGDRSDYSFCBR-TUEQUYMMSA-N

Alternative Forms

1. Parent:

   

   ALA4474183

   ---

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: 2092.35

Molecular Weight (Monoisotopic): 2091.0650

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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