ID: ALA275240

Max Phase: Preclinical

Molecular Formula: C16H21NO4S

Molecular Weight: 323.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(C)c1ccccc1

Standard InChI:  InChI=1S/C16H21NO4S/c1-10(13-7-5-4-6-8-13)14(9-22-12(3)18)15(19)17-11(2)16(20)21/h4-8,10-11,14H,9H2,1-3H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1

Standard InChI Key:  WYYPVZLQPFFZGA-CVZZAPKMSA-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: 323.41

Molecular Weight (Monoisotopic): 323.1191

AlogP: 2.28

#Rotatable Bonds: 7

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 2.16

CX LogD: -1.06

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.00

References

1. Fournié-Zaluski MC, Coric P, Turcaud S, Rousselet N, Gonzalez W, Barbe B, Pham I, Jullian N, Michel JB, Roques BP..  (1994)  New dual inhibitors of neutral endopeptidase and angiotensin-converting enzyme: rational design, bioavailability, and pharmacological responses in experimental hypertension.,  37  (8): [PMID:8164250] [10.1021/jm00034a005]

Source

Source(1):

• Scientific Literature