ID: ALA283741

Max Phase: Preclinical

Molecular Formula: C23H26N2O4S

Molecular Weight: 426.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1

Standard InChI:  InChI=1S/C23H26N2O4S/c26-21(20(30)15-17-10-5-2-6-11-17)24-18(14-16-8-3-1-4-9-16)22(27)25-13-7-12-19(25)23(28)29/h1-6,8-11,18-20,30H,7,12-15H2,(H,24,26)(H,28,29)/t18-,19?,20-/m0/s1

Standard InChI Key:  PBAQRCCDAIVTON-WMEOFMBSSA-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: 426.54

Molecular Weight (Monoisotopic): 426.1613

AlogP: 2.33

#Rotatable Bonds: 8

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 3.08

CX LogD: -0.16

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -0.21

References

1. Coric P, Turcaud S, Meudal H, Roques BP, Fournie-Zaluski MC..  (1996)  Optimal recognition of neutral endopeptidase and angiotensin-converting enzyme active sites by mercaptoacyldipeptides as a means to design potent dual inhibitors.,  39  (6): [PMID:8632427] [10.1021/jm950590p]

Source

Source(1):

• Scientific Literature