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

ID: ALA82821

Chembl Id: CHEMBL82821

Cas Number: 121845-63-4

PubChem CID: 516612

Max Phase: Preclinical

Molecular Formula: C14H12N4O

Molecular Weight: 252.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nnc3ccncc3n2)cc1

Standard InChI:  InChI=1S/C14H12N4O/c1-2-19-11-5-3-10(4-6-11)14-16-13-9-15-8-7-12(13)17-18-14/h3-9H,2H2,1H3

Standard InChI Key:  VQLHQAWJTBFBDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA82821

   3-(4-Ethoxy-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: 252.28

Molecular Weight (Monoisotopic): 252.1011

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 60.79

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.38

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