(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-acetamido-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: ALA4557279

Chembl Id: CHEMBL4557279

PubChem CID: 155554720

Max Phase: Preclinical

Molecular Formula: C99H152N28O24

Molecular Weight: 2118.48

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](CO)NC(C)=O)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/C99H152N28O24/c1-11-55(5)77-89(145)117-66(38-29-43-108-97(104)105)87(143)127-99(10,40-26-16-14-13-15-25-39-98(9,93(150)121-68(84(140)122-77)45-60-32-21-18-22-33-60)126-86(142)65(37-28-42-107-96(102)103)114-75(135)50-112-80(136)70(51-128)113-58(8)132)94(151)125-76(54(3)4)88(144)123-78(56(6)12-2)90(146)118-67(44-59-30-19-17-20-31-59)83(139)124-79(57(7)131)91(147)120-71(52-129)81(137)111-48-73(133)110-49-74(134)115-72(53-130)85(141)116-64(36-27-41-106-95(100)101)82(138)119-69(92(148)149)46-61-47-109-63-35-24-23-34-62(61)63/h13-14,17-24,30-35,47,54-57,64-72,76-79,109,128-131H,11-12,15-16,25-29,36-46,48-53H2,1-10H3,(H,110,133)(H,111,137)(H,112,136)(H,113,132)(H,114,135)(H,115,134)(H,116,141)(H,117,145)(H,118,146)(H,119,138)(H,120,147)(H,121,150)(H,122,140)(H,123,144)(H,124,139)(H,125,151)(H,126,142)(H,127,143)(H,148,149)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/b14-13+/t55-,56-,57+,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,98-,99-/m0/s1

Standard InChI Key:  AJVLAWJRJGVGKI-LMZBPRJZSA-N

Alternative Forms

1. Parent:

   

   ALA4557279

   ---

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: 2118.48

Molecular Weight (Monoisotopic): 2117.1534

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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