3-(3,4,5-Trimethoxy-phenyl)-pyrido[3,4-e][1,2,4]triazine

ID: ALA82522

Chembl Id: CHEMBL82522

Cas Number: 60445-73-0

PubChem CID: 516613

Max Phase: Preclinical

Molecular Formula: C15H14N4O3

Molecular Weight: 298.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nnc3ccncc3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C15H14N4O3/c1-20-12-6-9(7-13(21-2)14(12)22-3)15-17-11-8-16-5-4-10(11)18-19-15/h4-8H,1-3H3

Standard InChI Key:  GPCPKLSYPBVKCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA82522

   3-(3,4,5-Trimethoxy-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: 298.30

Molecular Weight (Monoisotopic): 298.1066

AlogP: 2.11

#Rotatable Bonds: 4

Polar Surface Area: 79.25

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.59

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