ID: ALA3098848

Max Phase: Preclinical

Molecular Formula: C14H18N2O3S

Molecular Weight: 294.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Cc1ccc(NC(=O)C2CC=CCC2)cc1

Standard InChI:  InChI=1S/C14H18N2O3S/c15-20(18,19)10-11-6-8-13(9-7-11)16-14(17)12-4-2-1-3-5-12/h1-2,6-9,12H,3-5,10H2,(H,16,17)(H2,15,18,19)

Standard InChI Key:  KDVUBZRFHRDDDQ-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: 294.38

Molecular Weight (Monoisotopic): 294.1038

AlogP: 1.77

#Rotatable Bonds: 4

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.01

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.38

References

1. De Luca L, Ferro S, Damiano FM, Supuran CT, Vullo D, Chimirri A, Gitto R..  (2014)  Structure-based screening for the discovery of new carbonic anhydrase VII inhibitors.,  71  [PMID:24287559] [10.1016/j.ejmech.2013.10.071]

Source

Source(1):

• Scientific Literature