ID: ALA2112023

Max Phase: Preclinical

Molecular Formula: C19H23N2O6P

Molecular Weight: 406.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O

Standard InChI:  InChI=1S/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m1/s1

Standard InChI Key:  MVRLTBIHUWUGAR-QGZVFWFLSA-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: 406.38

Molecular Weight (Monoisotopic): 406.1294

AlogP: 1.58

#Rotatable Bonds: 10

Polar Surface Area: 135.96

Molecular Species: ACID

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.58

CX Basic pKa: 6.41

CX LogP: -0.10

CX LogD: -4.04

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.16

References

1. De Lombaert S, Erion MD, Tan J, Blanchard L, el-Chehabi L, Ghai RD, Sakane Y, Berry C, Trapani AJ..  (1994)  N-Phosphonomethyl dipeptides and their phosphonate prodrugs, a new generation of neutral endopeptidase (NEP, EC 3.4.24.11) inhibitors.,  37  (4): [PMID:8120868] [10.1021/jm00030a009]

Source

Source(1):

• Scientific Literature