(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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: ALA4457624

Chembl Id: CHEMBL4457624

PubChem CID: 155526100

Max Phase: Preclinical

Molecular Formula: C112H175N33O27

Molecular Weight: 2415.84

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](CCCNC(=N)N)NC(C)=O)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/C112H175N33O27/c1-12-63(7)88(141-97(162)77(51-66-32-20-18-21-33-66)136-95(160)75(42-43-86(153)154)133-93(158)72(39-29-47-122-108(115)116)130-85(152)57-128-90(155)80(58-146)139-96(161)76(50-61(3)4)135-92(157)71(129-65(9)149)38-28-46-121-107(113)114)102(167)134-74(41-31-49-124-110(119)120)99(164)144-112(11)45-27-17-15-14-16-26-44-111(10,145-100(165)78(52-67-34-22-19-23-35-67)137-103(168)89(64(8)13-2)142-101(166)87(62(5)6)143-106(112)172)105(171)140-81(59-147)91(156)127-55-83(150)126-56-84(151)131-82(60-148)98(163)132-73(40-30-48-123-109(117)118)94(159)138-79(104(169)170)53-68-54-125-70-37-25-24-36-69(68)70/h14-15,18-25,32-37,54,61-64,71-82,87-89,125,146-148H,12-13,16-17,26-31,38-53,55-60H2,1-11H3,(H,126,150)(H,127,156)(H,128,155)(H,129,149)(H,130,152)(H,131,151)(H,132,163)(H,133,158)(H,134,167)(H,135,157)(H,136,160)(H,137,168)(H,138,159)(H,139,161)(H,140,171)(H,141,162)(H,142,166)(H,143,172)(H,144,164)(H,145,165)(H,153,154)(H,169,170)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/b15-14-/t63-,64-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,87-,88-,89-,111-,112-/m0/s1

Standard InChI Key:  RXPCZZRSMJPZEN-HVMYAWAVSA-N

Alternative Forms

1. Parent:

   

   ALA4457624

   ---

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: 2415.84

Molecular Weight (Monoisotopic): 2414.3335

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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