ID: ALA5271079

Max Phase: Preclinical

Molecular Formula: C16H13FN4O

Molecular Weight: 296.31

Representations

Canonical SMILES:  O=C(Cn1cc(-c2ccccc2)nn1)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C16H13FN4O/c17-13-6-8-14(9-7-13)18-16(22)11-21-10-15(19-20-21)12-4-2-1-3-5-12/h1-10H,11H2,(H,18,22)

Standard InChI Key:  BOEFANDYFYURBR-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: 296.31

Molecular Weight (Monoisotopic): 296.1073

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -2.40

References

1. Kumar S, Sharma B, Mehra V, Kumar V..  (2021)  Recent accomplishments on the synthetic/biological facets of pharmacologically active 1H-1,2,3-triazoles.,  212  [PMID:33388593] [10.1016/j.ejmech.2020.113069]

Source

Source(1):

• Scientific Literature