ID: ALA5267361

Max Phase: Preclinical

Molecular Formula: C24H16ClN5O6S

Molecular Weight: 537.94

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2)cc1

Standard InChI:  InChI=1S/C24H16ClN5O6S/c25-20-3-1-2-4-21(20)30-22(31)18-10-5-14(11-19(18)23(30)32)24(33)36-13-15-12-29(28-27-15)16-6-8-17(9-7-16)37(26,34)35/h1-12H,13H2,(H2,26,34,35)

Standard InChI Key:  MSUMULVHTXISHH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 537.94

Molecular Weight (Monoisotopic): 537.0510

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 154.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.56

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.81

References

1. Kakakhan C, Türkeş C, Güleç Ö, Demir Y, Arslan M, Özkemahlı G, Beydemir Ş..  (2023)  Exploration of 1,2,3-triazole linked benzenesulfonamide derivatives as isoform selective inhibitors of human carbonic anhydrase.,  77  [PMID:36463726] [10.1016/j.bmc.2022.117111]

Source

Source(1):

• Scientific Literature