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

ID: ALA79729

Chembl Id: CHEMBL79729

Cas Number: 121845-67-8

PubChem CID: 516618

Max Phase: Preclinical

Molecular Formula: C10H6N6

Molecular Weight: 210.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc(-c2nnc3ccncc3n2)cn1

Standard InChI:  InChI=1S/C10H6N6/c1-2-11-5-8-7(1)15-16-10(14-8)9-6-12-3-4-13-9/h1-6H

Standard InChI Key:  QUVLRVYXZDLTJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA79729

   3-Pyrazin-2-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: 210.20

Molecular Weight (Monoisotopic): 210.0654

AlogP: 0.88

#Rotatable Bonds: 1

Polar Surface Area: 77.34

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: -0.28

CX LogD: -0.28

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -1.41

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