ID: ALA4796488

Max Phase: Preclinical

Molecular Formula: C22H20FN5O5S

Molecular Weight: 485.50

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C22H20FN5O5S/c23-19-13-28(22(31)26-21(19)30)14-20(29)27(12-17-3-1-16(11-24)2-4-17)10-9-15-5-7-18(8-6-15)34(25,32)33/h1-8,13H,9-10,12,14H2,(H2,25,32,33)(H,26,30,31)

Standard InChI Key:  IACNOHMVCYOORU-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: 485.50

Molecular Weight (Monoisotopic): 485.1169

AlogP: 0.47

#Rotatable Bonds: 8

Polar Surface Area: 159.12

Molecular Species: NEUTRAL

HBA: 7

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: 0.89

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.82

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