ID: ALA283227

Max Phase: Preclinical

Molecular Formula: C10H13NO2S

Molecular Weight: 211.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(CS)Cc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C10H13NO2S/c11-9(6-14)5-7-2-1-3-8(4-7)10(12)13/h1-4,9,14H,5-6,11H2,(H,12,13)

Standard InChI Key:  DVXKPHBACCWBAL-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: 211.29

Molecular Weight (Monoisotopic): 211.0667

AlogP: 1.18

#Rotatable Bonds: 4

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.03

CX Basic pKa: 9.34

CX LogP: -0.75

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: 0.02

References

1. Chauvel EN, Coric P, Llorens-Cortès C, Wilk S, Roques BP, Fournié-Zaluski MC..  (1994)  Investigation of the active site of aminopeptidase A using a series of new thiol-containing inhibitors.,  37  (9): [PMID:7909847] [10.1021/jm00035a014]

2. Anne C, Turcaud S, Quancard J, Teffo F, Meudal H, Fournié-Zaluski MC, Roques BP..  (2003)  Development of potent inhibitors of botulinum neurotoxin type B.,  46  (22): [PMID:14561084] [10.1021/jm0300680]

Source

Source(1):

• Scientific Literature