ID: ALA4798382

Max Phase: Preclinical

Molecular Formula: C12H11FN4O5S

Molecular Weight: 342.31

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C12H11FN4O5S/c13-9-5-17(12(20)16-11(9)19)6-10(18)15-7-1-3-8(4-2-7)23(14,21)22/h1-5H,6H2,(H,15,18)(H2,14,21,22)(H,16,19,20)

Standard InChI Key:  JOEKYLVFVRSGPL-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: 342.31

Molecular Weight (Monoisotopic): 342.0434

AlogP: -1.04

#Rotatable Bonds: 4

Polar Surface Area: 144.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa:

CX LogP: -0.91

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -2.09

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