ID: ALA277707

Max Phase: Preclinical

Molecular Formula: C24H28N2O4S

Molecular Weight: 440.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1(C(=O)O)CCCC1)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1

Standard InChI:  InChI=1S/C24H28N2O4S/c27-21(26-24(23(29)30)13-7-8-14-24)19(15-17-9-3-1-4-10-17)25-22(28)20(31)16-18-11-5-2-6-12-18/h1-6,9-12,19-20,31H,7-8,13-16H2,(H,25,28)(H,26,27)(H,29,30)/t19-,20-/m0/s1

Standard InChI Key:  XSZBFGPCIQODHJ-PMACEKPBSA-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: 440.57

Molecular Weight (Monoisotopic): 440.1770

AlogP: 2.77

#Rotatable Bonds: 9

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 3.83

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.19

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