ID: ALA5203064

Max Phase: Preclinical

Molecular Formula: C21H19N9O2S

Molecular Weight: 461.51

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccccn3)nc(Nc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C21H19N9O2S/c22-33(31,32)18-11-9-16(10-12-18)26-20-27-19(25-15-6-2-1-3-7-15)28-21(29-20)30-24-14-17-8-4-5-13-23-17/h1-14H,(H2,22,31,32)(H3,25,26,27,28,29,30)/b24-14+

Standard InChI Key:  YARRJWUINHALEQ-ZVHZXABRSA-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: 461.51

Molecular Weight (Monoisotopic): 461.1382

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 160.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.36

CX Basic pKa: 3.37

CX LogP: 4.66

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.60

References

1. Tawfik HO, Petreni A, Supuran CT, El-Hamamsy MH..  (2022)  Discovery of new carbonic anhydrase IX inhibitors as anticancer agents by toning the hydrophobic and hydrophilic rims of the active site to encounter the dual-tail approach.,  232  [PMID:35182815] [10.1016/j.ejmech.2022.114190]

Source

Source(1):

• Scientific Literature