3-(4-tert-Butyl-phenyl)-pyrido[3,4-e][1,2,4]triazine

ID: ALA83878

Chembl Id: CHEMBL83878

Cas Number: 121845-58-7

PubChem CID: 516607

Max Phase: Preclinical

Molecular Formula: C16H16N4

Molecular Weight: 264.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2nnc3ccncc3n2)cc1

Standard InChI:  InChI=1S/C16H16N4/c1-16(2,3)12-6-4-11(5-7-12)15-18-14-10-17-9-8-13(14)19-20-15/h4-10H,1-3H3

Standard InChI Key:  JMEJFIDFLUQJQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA83878

   3-(4-Tert-Butyl-phenyl)-pyrido(3,4-e)(1,2,4)triazine

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: 264.33

Molecular Weight (Monoisotopic): 264.1375

AlogP: 3.38

#Rotatable Bonds: 1

Polar Surface Area: 51.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.31

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