ID: ALA4789436

Max Phase: Preclinical

Molecular Formula: C21H20ClFN4O5S

Molecular Weight: 494.93

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C21H20ClFN4O5S/c22-16-5-1-15(2-6-16)11-26(10-9-14-3-7-17(8-4-14)33(24,31)32)19(28)13-27-12-18(23)20(29)25-21(27)30/h1-8,12H,9-11,13H2,(H2,24,31,32)(H,25,29,30)

Standard InChI Key:  HHCRCIWZXNRZMQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 494.93

Molecular Weight (Monoisotopic): 494.0827

AlogP: 1.25

#Rotatable Bonds: 8

Polar Surface Area: 135.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.75

References

1. Petreni A,Bonardi A,Lomelino C,Osman SM,ALOthman ZA,Eldehna WM,El-Haggar R,McKenna R,Nocentini A,Supuran CT.  (2020)  Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.,  190  [PMID:32044580] [10.1016/j.ejmech.2020.112112]

Source

Source(1):

• Scientific Literature