ID: ALA11353

Max Phase: Preclinical

Molecular Formula: C23H27NO4S

Molecular Weight: 413.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@H](NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O

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

Standard InChI Key:  SJKCRFUVZBJZMH-GQOXECLESA-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: 4.35

#Rotatable Bonds: 10

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: 3.71

CX Basic pKa:

CX LogP: 5.18

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.10

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