ID: ALA5271506

Max Phase: Preclinical

Molecular Formula: C26H21N5O6S

Molecular Weight: 531.55

Representations

Canonical SMILES:  Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O

Standard InChI:  InChI=1S/C26H21N5O6S/c1-15-4-3-5-16(2)23(15)31-24(32)21-11-6-17(12-22(21)25(31)33)26(34)37-14-18-13-30(29-28-18)19-7-9-20(10-8-19)38(27,35)36/h3-13H,14H2,1-2H3,(H2,27,35,36)

Standard InChI Key:  OZUYYULYXSVVHQ-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: 531.55

Molecular Weight (Monoisotopic): 531.1213

AlogP: 2.69

#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: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.57

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