ID: ALA2114408

Max Phase: Preclinical

Molecular Formula: C21H24N2O5

Molecular Weight: 384.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H24N2O5/c24-19(23-28)13-17(11-15-7-3-1-4-8-15)21(27)22-18(14-20(25)26)12-16-9-5-2-6-10-16/h1-10,17-18,28H,11-14H2,(H,22,27)(H,23,24)(H,25,26)/t17-,18+/m1/s1

Standard InChI Key:  VBZAORRCTGPSQY-MSOLQXFVSA-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: 384.43

Molecular Weight (Monoisotopic): 384.1685

AlogP: 1.94

#Rotatable Bonds: 10

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: 4.28

CX Basic pKa:

CX LogP: 2.12

CX LogD: -0.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: 0.05

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