(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-2-benzyl-8-(3-guanidinopropyl)-5-[(1S)-1-methylpropyl]-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

ID: ALA4462750

Chembl Id: CHEMBL4462750

PubChem CID: 155529379

Max Phase: Preclinical

Molecular Formula: C96H147N29O25

Molecular Weight: 2107.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](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)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C96H147N29O25/c1-9-51(5)76-90(146)117-63(33-23-39-106-96(101)102)82(138)114-61(30-19-20-36-103-71(131)35-34-64(84(140)118-65(86(142)123-76)40-55-24-13-11-14-25-55)116-81(137)60(31-21-37-104-94(97)98)112-74(134)46-110-79(135)68(47-126)111-54(8)130)85(141)122-75(50(3)4)89(145)124-77(52(6)10-2)91(147)119-66(41-56-26-15-12-16-27-56)87(143)125-78(53(7)129)92(148)121-69(48-127)80(136)109-44-72(132)108-45-73(133)113-70(49-128)88(144)115-62(32-22-38-105-95(99)100)83(139)120-67(93(149)150)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,9-10,19-23,30-42,44-49H2,1-8H3,(H,103,131)(H,108,132)(H,109,136)(H,110,135)(H,111,130)(H,112,134)(H,113,133)(H,114,138)(H,115,144)(H,116,137)(H,117,146)(H,118,140)(H,119,147)(H,120,139)(H,121,148)(H,122,141)(H,123,142)(H,124,145)(H,125,143)(H,149,150)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  SXCVAJWKRYAFAT-BDDBCRLQSA-N

Alternative Forms

1. Parent:

   

   ALA4462750

   ---

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: 2107.41

Molecular Weight (Monoisotopic): 2106.1123

AlogP: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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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