ID: ALA2376275

Max Phase: Preclinical

Molecular Formula: C20H17N3O4S

Molecular Weight: 395.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1

Standard InChI:  InChI=1S/C20H17N3O4S/c21-28(25,26)27-17-8-5-15(6-9-17)22-20(24)23-16-7-10-19-14(12-16)11-13-3-1-2-4-18(13)19/h1-10,12H,11H2,(H2,21,25,26)(H2,22,23,24)

Standard InChI Key:  AAHQETWDRQOVIL-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: 395.44

Molecular Weight (Monoisotopic): 395.0940

AlogP: 3.48

#Rotatable Bonds: 4

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: 10.68

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.97

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