ID: ALA11412

Max Phase: Preclinical

Molecular Formula: C21H23NO4S

Molecular Weight: 385.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H23NO4S/c1-14(16-9-5-3-6-10-16)18(19(23)22-15(2)20(24)25)13-27-21(26)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,22,23)(H,24,25)/t14?,15-,18?/m0/s1

Standard InChI Key:  GKYIONYOYVKKQI-CSLYMUCUSA-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: 385.49

Molecular Weight (Monoisotopic): 385.1348

AlogP: 3.57

#Rotatable Bonds: 8

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: 3.60

CX Basic pKa:

CX LogP: 4.21

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.19

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