(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(3S,6S,9S,12S,16Z,21S)-3-benzyl-21-[[(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]-9-isopropyl-12,21-dimethyl-6-[(1S)-1-methylpropyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA4586048

Chembl Id: CHEMBL4586048

PubChem CID: 155567021

Max Phase: Preclinical

Molecular Formula: C110H173N33O26

Molecular Weight: 2373.80

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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/m0/s1

Standard InChI Key:  XYZSZWUECZMVKK-XAFZNUTQSA-N

Alternative Forms

1. Parent:

   

   ALA4586048

   ---

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: 2373.80

Molecular Weight (Monoisotopic): 2372.3230

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

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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