ID: ALA5185054

Max Phase: Preclinical

Molecular Formula: C24H24FN3O5S

Molecular Weight: 485.54

Representations

Canonical SMILES:  COc1cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H24FN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)

Standard InChI Key:  KEILXRPGGJRYAC-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: 485.54

Molecular Weight (Monoisotopic): 485.1421

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.64

CX Basic pKa: 3.63

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.19

References

1. Kumar S, Rulhania S, Jaswal S, Monga V..  (2021)  Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.,  209  [PMID:33121862] [10.1016/j.ejmech.2020.112923]

2. Wan Y, Fang G, Chen H, Deng X, Tang Z..  (2021)  Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation.,  226  [PMID:34530384] [10.1016/j.ejmech.2021.113837]

Source

Source(1):

• Scientific Literature