ID: ALA2052009

Max Phase: Preclinical

Molecular Formula: C25H33NO4S

Molecular Weight: 443.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H](C)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C25H33NO4S/c1-15(20-6-4-3-5-7-20)21(22(27)26-16(2)23(28)29)14-31-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,15-19,21H,8-14H2,1-2H3,(H,26,27)(H,28,29)/t15-,16-,17?,18?,19?,21-,25?/m0/s1

Standard InChI Key:  VEULSNXBSOEGHO-PBXYQMRSSA-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: 443.61

Molecular Weight (Monoisotopic): 443.2130

AlogP: 4.47

#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: 3.61

CX Basic pKa:

CX LogP: 4.76

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: 0.01

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