ID: ALA2376274

Max Phase: Preclinical

Molecular Formula: C14H15N3O4S

Molecular Weight: 321.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C14H15N3O4S/c15-22(19,20)21-13-8-6-12(7-9-13)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,19,20)(H2,16,17,18)

Standard InChI Key:  FKGXDNDHTBWNCM-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: 321.36

Molecular Weight (Monoisotopic): 321.0783

AlogP: 1.59

#Rotatable Bonds: 5

Polar Surface Area: 110.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.48

References

1. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT..  (2013)  Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides.,  23  (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092]

Source

Source(1):

• Scientific Literature