3-[2-(4-Methyl-piperazin-1-yl)-vinyl]-pyrido[3,4-e][1,2,4]triazine

ID: ALA314393

Chembl Id: CHEMBL314393

Cas Number: 121845-71-4

PubChem CID: 6450957

Max Phase: Preclinical

Molecular Formula: C13H16N6

Molecular Weight: 256.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(/C=C/c2nnc3ccncc3n2)CC1

Standard InChI:  InChI=1S/C13H16N6/c1-18-6-8-19(9-7-18)5-3-13-15-12-10-14-4-2-11(12)16-17-13/h2-5,10H,6-9H2,1H3/b5-3+

Standard InChI Key:  RKMAHBJNPIMIIF-HWKANZROSA-N

Alternative Forms

1. Parent:

   

   ALA314393

   3-(2-(4-Methyl-piperazin-1-yl)-vinyl)-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: 256.31

Molecular Weight (Monoisotopic): 256.1436

AlogP: 0.64

#Rotatable Bonds: 2

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.71

CX LogP: 0.27

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.96

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