ID: ALA5268338

Max Phase: Preclinical

Molecular Formula: C16H12F2N4O

Molecular Weight: 314.30

Representations

Canonical SMILES:  O=C(Cn1cc(-c2cccc(F)c2)nn1)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C16H12F2N4O/c17-12-4-6-14(7-5-12)19-16(23)10-22-9-15(20-21-22)11-2-1-3-13(18)8-11/h1-9H,10H2,(H,19,23)

Standard InChI Key:  NEULFBIOJVJWSV-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: 314.30

Molecular Weight (Monoisotopic): 314.0979

AlogP: 2.86

#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: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -2.47

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