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

ID: ALA5084034

Chembl Id: CHEMBL5084034

PubChem CID: 166627749

Max Phase: Preclinical

Molecular Formula: C47H64N14O10S2

Molecular Weight: 1049.25

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](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C47H64N14O10S2/c48-31(21-29-15-17-30(62)18-16-29)39(64)60-37-26-73-72-25-36(61-43(68)35(23-28-11-5-2-6-12-28)58-42(67)34(59-44(37)69)22-27-9-3-1-4-10-27)40(65)55-24-38(63)56-32(13-7-19-53-46(49)50)41(66)57-33(45(70)71)14-8-20-54-47(51)52/h1-6,9-12,15-18,31-37,62H,7-8,13-14,19-26,48H2,(H,55,65)(H,56,63)(H,57,66)(H,58,67)(H,59,69)(H,60,64)(H,61,68)(H,70,71)(H4,49,50,53)(H4,51,52,54)/t31-,32+,33+,34-,35-,36-,37-/m0/s1

Standard InChI Key:  GTWSRCWNGGJTNL-SSYIFFNYSA-N

Alternative Forms

1. Parent:

   

   ALA5084034

   ---

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: 1049.25

Molecular Weight (Monoisotopic): 1048.4371

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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