(3S,6S,9S,12S,15S,24S,27S,30S)-30-((1H-indol-3-yl)methyl)-1-((5S,8S,11S,14S,17S)-17-((S)-2-(2-((S)-2-acetamido-3-hydroxypropanamido)acetamido)-5-guanidinopentanamido)-14-benzyl-11-sec-butyl-8-(3-guanidinopropyl)-7,10,13,16-tetraoxo-1,2-dithia-6,9,12,15-tetraazacyclononadecan-5-yl)-9-benzyl-6-sec-butyl-27-(3-guanidinopropyl)-12-((R)-1-hydroxyethyl)-15,24-bis(hydroxymethyl)-3-isopropyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontan-31-oic acid

ID: ALA4582266

Chembl Id: CHEMBL4582266

PubChem CID: 155562158

Max Phase: Preclinical

Molecular Formula: C93H142N28O24S2

Molecular Weight: 2100.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCSSCC[C@@H](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/C93H142N28O24S2/c1-9-49(5)73-87(141)113-60(30-21-35-102-93(98)99)79(133)112-62(32-37-147-146-36-31-61(81(135)114-63(83(137)119-73)38-53-22-13-11-14-23-53)111-78(132)58(28-19-33-100-91(94)95)108-71(129)44-106-76(130)66(45-122)107-52(8)126)82(136)118-72(48(3)4)86(140)120-74(50(6)10-2)88(142)115-64(39-54-24-15-12-16-25-54)84(138)121-75(51(7)125)89(143)117-67(46-123)77(131)105-42-69(127)104-43-70(128)109-68(47-124)85(139)110-59(29-20-34-101-92(96)97)80(134)116-65(90(144)145)40-55-41-103-57-27-18-17-26-56(55)57/h11-18,22-27,41,48-51,58-68,72-75,103,122-125H,9-10,19-21,28-40,42-47H2,1-8H3,(H,104,127)(H,105,131)(H,106,130)(H,107,126)(H,108,129)(H,109,128)(H,110,139)(H,111,132)(H,112,133)(H,113,141)(H,114,135)(H,115,142)(H,116,134)(H,117,143)(H,118,136)(H,119,137)(H,120,140)(H,121,138)(H,144,145)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  CFUZBHUFZBGLQN-RGYBHTAESA-N

Alternative Forms

1. Parent:

   

   ALA4582266

   ---

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: 2100.47

Molecular Weight (Monoisotopic): 2099.0193

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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