3-Phenoxymethyl-pyrido[3,4-e][1,2,4]triazine

ID: ALA310443

Chembl Id: CHEMBL310443

Cas Number: 55242-75-6

PubChem CID: 516596

Max Phase: Preclinical

Molecular Formula: C13H10N4O

Molecular Weight: 238.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2nnc3ccncc3n2)cc1

Standard InChI:  InChI=1S/C13H10N4O/c1-2-4-10(5-3-1)18-9-13-15-12-8-14-7-6-11(12)16-17-13/h1-8H,9H2

Standard InChI Key:  PQTQRKSYRYRINV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA310443

   3-Phenoxymethyl-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: 238.25

Molecular Weight (Monoisotopic): 238.0855

AlogP: 2.00

#Rotatable Bonds: 3

Polar Surface Area: 60.79

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.27

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