ID: ALA19936

Max Phase: Preclinical

Molecular Formula: C20H28N2O4S

Molecular Weight: 392.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O

Standard InChI:  InChI=1S/C20H28N2O4S/c1-3-13(2)17(19(24)22-11-7-10-15(22)20(25)26)21-18(23)16(27)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17,27H,3,7,10-12H2,1-2H3,(H,21,23)(H,25,26)/t13-,15?,16+,17+/m1/s1

Standard InChI Key:  BZKIFDAXWHHTOV-VSTJFYFISA-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: 392.52

Molecular Weight (Monoisotopic): 392.1770

AlogP: 2.13

#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: 3.97

CX Basic pKa:

CX LogP: 2.76

CX LogD: -0.42

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.15

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