ID: ALA3617317

Max Phase: Preclinical

Molecular Formula: C6H5NO3S

Molecular Weight: 171.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1csc(C(=O)O)c1

Standard InChI:  InChI=1S/C6H5NO3S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H2,7,8)(H,9,10)

Standard InChI Key:  VKHSGKLHGCKCMQ-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: 171.18

Molecular Weight (Monoisotopic): 170.9990

AlogP: 0.55

#Rotatable Bonds: 2

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: 0.39

CX LogD: -3.03

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.68

Np Likeness Score: -1.05

References

1. Katane M, Yamada S, Kawaguchi G, Chinen M, Matsumura M, Ando T, Doi I, Nakayama K, Kaneko Y, Matsuda S, Saitoh Y, Miyamoto T, Sekine M, Yamaotsu N, Hirono S, Homma H..  (2015)  Identification of Novel D-Aspartate Oxidase Inhibitors by in Silico Screening and Their Functional and Structural Characterization in Vitro.,  58  (18): [PMID:26322531] [10.1021/acs.jmedchem.5b00871]

Source

Source(1):

• Scientific Literature