(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-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]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: ALA4540069

Chembl Id: CHEMBL4540069

PubChem CID: 155549840

Max Phase: Preclinical

Molecular Formula: C109H173N33O25

Molecular Weight: 2345.79

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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)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/C109H173N33O25/c1-12-61(7)84-98(161)130-72(41-31-47-122-107(117)118)96(159)142-109(11,43-27-17-15-14-16-26-42-108(10,102(166)136-75(93(156)137-84)50-65-34-22-19-23-35-65)141-95(158)71(40-30-46-121-106(115)116)127-82(149)55-126-88(151)77(56-143)134-91(154)73(48-59(3)4)131-87(150)68(110)37-28-44-119-104(111)112)103(167)140-83(60(5)6)97(160)138-85(62(8)13-2)99(162)132-74(49-64-32-20-18-21-33-64)92(155)139-86(63(9)146)100(163)135-78(57-144)89(152)125-53-80(147)124-54-81(148)128-79(58-145)94(157)129-70(39-29-45-120-105(113)114)90(153)133-76(101(164)165)51-66-52-123-69-38-25-24-36-67(66)69/h14-15,18-25,32-36,38,52,59-63,68,70-79,83-86,123,143-146H,12-13,16-17,26-31,37,39-51,53-58,110H2,1-11H3,(H,124,147)(H,125,152)(H,126,151)(H,127,149)(H,128,148)(H,129,157)(H,130,161)(H,131,150)(H,132,162)(H,133,153)(H,134,154)(H,135,163)(H,136,166)(H,137,156)(H,138,160)(H,139,155)(H,140,167)(H,141,158)(H,142,159)(H,164,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/b15-14+/t61-,62-,63+,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-,85-,86-,108-,109-/m0/s1

Standard InChI Key:  XAXQNIDXRFACHK-HBSDTGEGSA-N

Alternative Forms

1. Parent:

   

   ALA4540069

   ---

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: 2345.79

Molecular Weight (Monoisotopic): 2344.3280

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HBA (Lipinski): ┄

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#RO5 Violations (Lipinski): ┄

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CX Basic pKa: ┄

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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