ID: ALA2114407

Max Phase: Preclinical

Molecular Formula: C20H22N2O5

Molecular Weight: 370.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C20H22N2O5/c23-18(22-27)12-16(11-14-7-3-1-4-8-14)20(26)21-17(13-19(24)25)15-9-5-2-6-10-15/h1-10,16-17,27H,11-13H2,(H,21,26)(H,22,23)(H,24,25)/t16-,17+/m1/s1

Standard InChI Key:  GLNNVWJESATJTC-SJORKVTESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 370.40

Molecular Weight (Monoisotopic): 370.1529

AlogP: 2.07

#Rotatable Bonds: 9

Polar Surface Area: 115.73

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 1.83

CX LogD: -1.21

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.06

References

1. Xie J, Soleilhac JM, Schmidt C, Peyroux J, Roques BP, Fournié-Zaluski MC..  (1989)  New kelatorphan-related inhibitors of enkephalin metabolism: improved antinociceptive properties.,  32  (7): [PMID:2738884] [10.1021/jm00127a017]

Source

Source(1):

• Scientific Literature