(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-2-benzyl-8-(3-guanidinopropyl)-11,20-dimethyl-5-[(1S)-1-methylpropyl]-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-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: ALA4435599

Chembl Id: CHEMBL4435599

PubChem CID: 155511404

Max Phase: Preclinical

Molecular Formula: C97H150N28O23

Molecular Weight: 2076.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)CCC/C=C/CCC[C@@](C)(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/C97H150N28O23/c1-10-54(5)75-87(142)115-65(37-28-42-107-95(103)104)85(140)125-97(9,39-25-15-13-12-14-24-38-96(8,91(147)119-67(82(137)120-75)44-58-31-20-17-21-32-58)124-84(139)64(36-27-41-106-94(101)102)112-73(132)49-110-78(133)61(98)50-126)92(148)123-74(53(3)4)86(141)121-76(55(6)11-2)88(143)116-66(43-57-29-18-16-19-30-57)81(136)122-77(56(7)129)89(144)118-69(51-127)79(134)111-47-71(130)109-48-72(131)113-70(52-128)83(138)114-63(35-26-40-105-93(99)100)80(135)117-68(90(145)146)45-59-46-108-62-34-23-22-33-60(59)62/h12-13,16-23,29-34,46,53-56,61,63-70,74-77,108,126-129H,10-11,14-15,24-28,35-45,47-52,98H2,1-9H3,(H,109,130)(H,110,133)(H,111,134)(H,112,132)(H,113,131)(H,114,138)(H,115,142)(H,116,143)(H,117,135)(H,118,144)(H,119,147)(H,120,137)(H,121,141)(H,122,136)(H,123,148)(H,124,139)(H,125,140)(H,145,146)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/b13-12+/t54-,55-,56+,61-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-,76-,77-,96-,97-/m0/s1

Standard InChI Key:  PHHFTDLOHUDJSO-VFVHYVJVSA-N

Alternative Forms

1. Parent:

   

   ALA4435599

   ---

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: 2076.44

Molecular Weight (Monoisotopic): 2075.1429

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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