ID: ALA2376273

Max Phase: Preclinical

Molecular Formula: C15H17N3O3S

Molecular Weight: 319.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)

Standard InChI Key:  PLJMQXCJAOTORD-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: 319.39

Molecular Weight (Monoisotopic): 319.0991

AlogP: 1.70

#Rotatable Bonds: 5

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.25

CX Basic pKa:

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.71

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