ID: ALA11459

Max Phase: Preclinical

Molecular Formula: C23H27NO4S

Molecular Weight: 413.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1

Standard InChI:  InChI=1S/C23H27NO4S/c1-16(20-12-8-5-9-13-20)21(15-29-18(3)25)22(26)24-17(2)23(27)28-14-19-10-6-4-7-11-19/h4-13,16-17,21H,14-15H2,1-3H3,(H,24,26)/t16?,17-,21?/m0/s1

Standard InChI Key:  YRNMSDWCGDCPGU-BATSVXPKSA-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: 413.54

Molecular Weight (Monoisotopic): 413.1661

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.18

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