(R)-2-((R)-2-(2-((4R,7S,10S,13R)-10-((1H-indol-3-yl)methyl)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-(4-chlorobenzyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamido)acetamido)-5-guanidinopentanamido)-5-guanidinopentanoic acid

ID: ALA5080233

Chembl Id: CHEMBL5080233

PubChem CID: 166629743

Max Phase: Preclinical

Molecular Formula: C49H64ClN15O10S2

Molecular Weight: 1122.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C49H64ClN15O10S2/c50-29-13-9-27(10-14-29)20-36-44(71)65-38(42(69)59-23-40(67)60-34(7-3-17-56-48(52)53)43(70)61-35(47(74)75)8-4-18-57-49(54)55)24-76-77-25-39(64-41(68)32(51)19-26-11-15-30(66)16-12-26)46(73)63-37(45(72)62-36)21-28-22-58-33-6-2-1-5-31(28)33/h1-2,5-6,9-16,22,32,34-39,58,66H,3-4,7-8,17-21,23-25,51H2,(H,59,69)(H,60,67)(H,61,70)(H,62,72)(H,63,73)(H,64,68)(H,65,71)(H,74,75)(H4,52,53,56)(H4,54,55,57)/t32-,34+,35+,36-,37-,38-,39-/m0/s1

Standard InChI Key:  WDCISMLTIYNJFE-CQOAVZOPSA-N

Alternative Forms

1. Parent:

   

   ALA5080233

   ---

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: 1122.73

Molecular Weight (Monoisotopic): 1121.4091

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References

1. Zhang YZ, Wang MM, Wang SY, Wang XF, Yang WJ, Zhao YN, Han FT, Zhang Y, Gu N, Wang CL..  (2021)  Novel Cyclic Endomorphin Analogues with Multiple Modifications and Oligoarginine Vector Exhibit Potent Antinociception with Reduced Opioid-like Side Effects.,  64  (22.0): [PMID:34781680] [10.1021/acs.jmedchem.1c01631]

Source

Source(1):

• Scientific Literature