3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido[3,4-e][1,2,4]triazin-8-ylamine

ID: ALA79751

Chembl Id: CHEMBL79751

Cas Number: 121845-81-6

PubChem CID: 516629

Max Phase: Preclinical

Molecular Formula: C14H12FN5

Molecular Weight: 269.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c2nc(-c3ccc(F)cc3)nnc2c1N

Standard InChI:  InChI=1S/C14H12FN5/c1-7-11(16)13-12(8(2)17-7)18-14(20-19-13)9-3-5-10(15)6-4-9/h3-6H,16H2,1-2H3

Standard InChI Key:  JAOCVEUXLCGBQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA79751

   3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido(3,4-e)(1,2,4)triazin-8-ylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.28

Molecular Weight (Monoisotopic): 269.1077

AlogP: 2.42

#Rotatable Bonds: 1

Polar Surface Area: 77.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.30

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source

Source(1):

• Scientific Literature