ID: ALA173287

Max Phase: Preclinical

Molecular Formula: C16H23NO3S

Molecular Weight: 309.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C16H23NO3S/c1-11(2)8-13(21)10-15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)

Standard InChI Key:  RIDPKPDSZKQZEK-UHFFFAOYSA-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: 309.43

Molecular Weight (Monoisotopic): 309.1399

AlogP: 2.53

#Rotatable Bonds: 8

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.23

CX Basic pKa:

CX LogP: 3.13

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -0.02

References

1. Gomez-Monterrey I, Turcaud S, Lucas E, Bruetschy L, Roques BP, Fournié-Zaluski MC..  (1993)  Exploration of neutral endopeptidase active site by a series of new thiol-containing inhibitors.,  36  (1): [PMID:8421293] [10.1021/jm00053a011]

2. Olimpieri F, Tambaro S, Fustero S, Lazzari P, Sanchez-Roselló M, Pani L, Volonterio A, Zanda M..  (2009)  Synthesis and enzymatic evaluation of novel partially fluorinated thiol dual ACE/NEP inhibitors.,  19  (16): [PMID:19596577] [10.1016/j.bmcl.2009.06.064]

Source

Source(1):

• Scientific Literature