ID: ALA3098849

Max Phase: Preclinical

Molecular Formula: C13H12BrClN2O4S2

Molecular Weight: 439.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1

Standard InChI:  InChI=1S/C13H12BrClN2O4S2/c14-10-3-6-13(12(15)7-10)23(20,21)17-11-4-1-9(2-5-11)8-22(16,18)19/h1-7,17H,8H2,(H2,16,18,19)

Standard InChI Key:  MQDUECUFOWTTSE-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: 439.74

Molecular Weight (Monoisotopic): 437.9110

AlogP: 2.69

#Rotatable Bonds: 5

Polar Surface Area: 106.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.16

CX Basic pKa:

CX LogP: 2.20

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -2.02

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