ID: ALA2331768

Max Phase: Preclinical

Molecular Formula: C19H18N4O3S

Molecular Weight: 382.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C19H18N4O3S/c20-27(25,26)23-16-12-10-15(11-13-16)21-19(24)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,23H,(H2,20,25,26)(H2,21,22,24)

Standard InChI Key:  TVLLMAWPUQUHII-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: 382.45

Molecular Weight (Monoisotopic): 382.1100

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.43

References

1. Tarko L, Supuran CT..  (2013)  QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII.,  21  (6): [PMID:23206986] [10.1016/j.bmc.2012.11.004]

2. 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