ID: ALA277394

Max Phase: Preclinical

Molecular Formula: C24H33N3NaO5P

Molecular Weight: 475.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)CCc1ccccc1)C(=O)O.[Na+]

Standard InChI:  InChI=1S/C24H34N3O5P.Na/c1-18(2)15-21(24(29)30)26-22(16-20-11-7-4-8-12-20)27-33(31,32)17-25-23(28)14-13-19-9-5-3-6-10-19;/h3-12,18,21-22,26H,13-17H2,1-2H3,(H,25,28)(H,29,30)(H2,27,31,32);/q;+1/p-1

Standard InChI Key:  HABBPXDQFGOGSJ-UHFFFAOYSA-M

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: 475.53

Molecular Weight (Monoisotopic): 475.2236

AlogP: 3.13

#Rotatable Bonds: 14

Polar Surface Area: 127.76

Molecular Species: ZWITTERION

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.83

CX Basic pKa: 9.52

CX LogP: 1.10

CX LogD: -1.71

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.02

References

1. Elliott RL, Marks N, Berg MJ, Portoghese PS..  (1985)  Synthesis and biological evaluation of phosphonamidate peptide inhibitors of enkephalinase and angiotensin-converting enzyme.,  28  (9): [PMID:2993614] [10.1021/jm00147a015]

Source

Source(1):

• Scientific Literature