SID50112575

ID: ALA1355638

Chembl Id: CHEMBL1355638

PubChem CID: 10325393

Max Phase: Preclinical

Molecular Formula: C27H37N7O6

Molecular Weight: 555.64

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C27H37N7O6/c1-34(16-23(36)37)26(40)22(15-17-6-3-2-4-7-17)33-25(39)21(8-5-13-31-27(29)30)32-24(38)20(28)14-18-9-11-19(35)12-10-18/h2-4,6-7,9-12,20-22,35H,5,8,13-16,28H2,1H3,(H,32,38)(H,33,39)(H,36,37)(H4,29,30,31)/t20-,21+,22-/m0/s1

Standard InChI Key:  WASWOPUPHSYARB-BDTNDASRSA-N

Alternative Forms

1. Parent:

   

   ALA1355638

   H-Tyr-D-Arg-Phe-Sar-OH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.64

Molecular Weight (Monoisotopic): 555.2805

AlogP: -0.93

#Rotatable Bonds: 15

Polar Surface Area: 226.46

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.86

CX Basic pKa: 10.86

CX LogP: -2.28

CX LogD: -2.62

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: 0.24

References

1. PubChem BioAssay data set, 

2. Smith MT, Kong D, Kuo A, Imam MZ, Williams CM..  (2022)  Analgesic Opioid Ligand Discovery Based on Nonmorphinan Scaffolds Derived from Natural Sources.,  65  (3.0): [PMID:34995453] [10.1021/acs.jmedchem.0c01915]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays