Dimethyl-(2-pyrido[3,4-e][1,2,4]triazin-3-yl-vinyl)-amine

ID: ALA79483

Chembl Id: CHEMBL79483

Cas Number: 121845-69-0

PubChem CID: 6450955

Max Phase: Preclinical

Molecular Formula: C10H11N5

Molecular Weight: 201.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=C/c1nnc2ccncc2n1

Standard InChI:  InChI=1S/C10H11N5/c1-15(2)6-4-10-12-9-7-11-5-3-8(9)13-14-10/h3-7H,1-2H3/b6-4+

Standard InChI Key:  GZFCUMKNRGGNTH-GQCTYLIASA-N

Alternative Forms

1. Parent:

   

   ALA79483

   Dimethyl-(2-pyrido(3,4-e)(1,2,4)triazin-3-yl-vinyl)-amine

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: 201.23

Molecular Weight (Monoisotopic): 201.1014

AlogP: 0.95

#Rotatable Bonds: 2

Polar Surface Area: 54.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.04

CX LogP: 0.44

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.94

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