ID: ALA1744144

Max Phase: Preclinical

Molecular Formula: C18H29LiN3O5PS

Molecular Weight: 431.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(CNC(C)=O)NC(Cc1ccccc1)NC(CCSC)C(=O)[O-].[Li+]

Standard InChI:  InChI=1S/C18H30N3O5PS.Li/c1-4-26-27(25,13-19-14(2)22)21-17(12-15-8-6-5-7-9-15)20-16(18(23)24)10-11-28-3;/h5-9,16-17,20H,4,10-13H2,1-3H3,(H,19,22)(H,21,25)(H,23,24);/q;+1/p-1

Standard InChI Key:  YTUPBIMAISPSGI-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: 431.50

Molecular Weight (Monoisotopic): 431.1644

AlogP: 2.26

#Rotatable Bonds: 14

Polar Surface Area: 116.76

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.93

CX Basic pKa: 8.79

CX LogP: -1.34

CX LogD: -1.36

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.26

Np Likeness Score: -0.19

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