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

ID: ALA84276

Chembl Id: CHEMBL84276

Cas Number: 121845-83-8

PubChem CID: 516631

Max Phase: Preclinical

Molecular Formula: C16H14FN5O

Molecular Weight: 311.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1c(C)nc(C)c2nc(-c3ccc(F)cc3)nnc12

Standard InChI:  InChI=1S/C16H14FN5O/c1-8-13(19-10(3)23)15-14(9(2)18-8)20-16(22-21-15)11-4-6-12(17)7-5-11/h4-7H,1-3H3,(H,19,23)

Standard InChI Key:  UUMOUDRURDEIED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA84276

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

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: 311.32

Molecular Weight (Monoisotopic): 311.1182

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 80.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.27

CX Basic pKa: 4.04

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.44

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