ID: ALA5208185

Max Phase: Preclinical

Molecular Formula: C18H13FN4O2

Molecular Weight: 336.33

Representations

Canonical SMILES:  N#Cc1ccccc1Cn1cc(COc2ccc(F)cc2C=O)nn1

Standard InChI:  InChI=1S/C18H13FN4O2/c19-16-5-6-18(15(7-16)11-24)25-12-17-10-23(22-21-17)9-14-4-2-1-3-13(14)8-20/h1-7,10-11H,9,12H2

Standard InChI Key:  QFJXOUDDNVLNSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 336.33

Molecular Weight (Monoisotopic): 336.1023

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 80.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.10

References

1. Zhang TJ, Zhang Y, Zhang ZH, Wang ZR, Zhang X, Hu SS, Lu PF, Guo S, Meng FH..  (2022)  Discovery of 4-(phenoxymethyl)-1H-1,2,3-triazole derivatives as novel xanthine oxidase inhibitors.,  60  [PMID:35077850] [10.1016/j.bmcl.2022.128582]

Source

Source(1):

• Scientific Literature