ID: ALA19573

Max Phase: Preclinical

Molecular Formula: C19H26N2O4S

Molecular Weight: 378.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O

Standard InChI:  InChI=1S/C19H26N2O4S/c1-19(2,18(25)21-12-6-9-14(21)17(23)24)20-16(22)15(26)11-10-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,22)(H,23,24)/t14?,15-/m0/s1

Standard InChI Key:  CHSCJXNVJAAEBR-LOACHALJSA-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: 378.49

Molecular Weight (Monoisotopic): 378.1613

AlogP: 1.89

#Rotatable Bonds: 7

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: 3.83

CX Basic pKa:

CX LogP: 2.31

CX LogD: -0.95

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.49

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