ID: ALA4785560

Max Phase: Preclinical

Molecular Formula: C13H11FN6O4S

Molecular Weight: 366.33

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)cc1

Standard InChI:  InChI=1S/C13H11FN6O4S/c14-11-7-19(13(22)16-12(11)21)5-8-6-20(18-17-8)9-1-3-10(4-2-9)25(15,23)24/h1-4,6-7H,5H2,(H2,15,23,24)(H,16,21,22)

Standard InChI Key:  ZZVSKGLCVXEUBB-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: 366.33

Molecular Weight (Monoisotopic): 366.0547

AlogP: -1.05

#Rotatable Bonds: 4

Polar Surface Area: 145.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa:

CX LogP: -0.32

CX LogD: -0.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -2.15

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