ID: ALA4173541

Max Phase: Preclinical

Molecular Formula: C15H11ClN4O3S

Molecular Weight: 362.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)nn2)cc1

Standard InChI:  InChI=1S/C15H11ClN4O3S/c16-11-3-1-10(2-4-11)15(21)14-9-20(19-18-14)12-5-7-13(8-6-12)24(17,22)23/h1-9H,(H2,17,22,23)

Standard InChI Key:  LYKJQWAEPRUUEK-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: 362.80

Molecular Weight (Monoisotopic): 362.0240

AlogP: 1.80

#Rotatable Bonds: 4

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.54

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -2.10

References

1. Kumar R, Vats L, Bua S, Supuran CT, Sharma PK..  (2018)  Design and synthesis of novel benzenesulfonamide containing 1,2,3-triazoles as potent human carbonic anhydrase isoforms I, II, IV and IX inhibitors.,  155  [PMID:29909339] [10.1016/j.ejmech.2018.06.021]

Source

Source(1):

• Scientific Literature