3-Pyridin-4-yl-pyrido[3,4-e][1,2,4]triazine

ID: ALA312044

Chembl Id: CHEMBL312044

Cas Number: 60097-07-6

PubChem CID: 516617

Max Phase: Preclinical

Molecular Formula: C11H7N5

Molecular Weight: 209.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(-c2nnc3ccncc3n2)ccn1

Standard InChI:  InChI=1S/C11H7N5/c1-4-12-5-2-8(1)11-14-10-7-13-6-3-9(10)15-16-11/h1-7H

Standard InChI Key:  VBKAZKVWMFYDPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA312044

   3-Pyridin-4-yl-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: 209.21

Molecular Weight (Monoisotopic): 209.0701

AlogP: 1.48

#Rotatable Bonds: 1

Polar Surface Area: 64.45

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -1.26

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