ID: ALA20123

Max Phase: Preclinical

Molecular Formula: C21H24N2O4S

Molecular Weight: 400.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18-/m0/s1

Standard InChI Key:  CNILVMARPONFBX-WBAXXEDZSA-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: 400.50

Molecular Weight (Monoisotopic): 400.1457

AlogP: 1.84

#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: 2.81

CX LogD: -0.43

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.08

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