ID: ALA4782608

Max Phase: Preclinical

Molecular Formula: C13H10BrFN6O4S

Molecular Weight: 445.23

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Br)c1

Standard InChI:  InChI=1S/C13H10BrFN6O4S/c14-9-3-8(26(16,24)25)1-2-11(9)21-5-7(18-19-21)4-20-6-10(15)12(22)17-13(20)23/h1-3,5-6H,4H2,(H2,16,24,25)(H,17,22,23)

Standard InChI Key:  NCZAQWWGBIFNKL-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: 445.23

Molecular Weight (Monoisotopic): 443.9652

AlogP: -0.29

#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: 8.17

CX Basic pKa:

CX LogP: 0.45

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -2.02

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