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

ID: ALA311346

Chembl Id: CHEMBL311346

Cas Number: 121845-50-9

PubChem CID: 516598

Max Phase: Preclinical

Molecular Formula: C10H10N4

Molecular Weight: 186.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2nnc(C3CCC3)nc2cn1

Standard InChI:  InChI=1S/C10H10N4/c1-2-7(3-1)10-12-9-6-11-5-4-8(9)13-14-10/h4-7H,1-3H2

Standard InChI Key:  XUCKWNNAOVGDHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA311346

   3-Cyclobutyl-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: 186.22

Molecular Weight (Monoisotopic): 186.0905

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 51.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -1.00

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