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

ID: ALA81142

Chembl Id: CHEMBL81142

Cas Number: 121845-51-0

PubChem CID: 516599

Max Phase: Preclinical

Molecular Formula: C11H12N4

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2nnc(C3CCCC3)nc2cn1

Standard InChI:  InChI=1S/C11H12N4/c1-2-4-8(3-1)11-13-10-7-12-6-5-9(10)14-15-11/h5-8H,1-4H2

Standard InChI Key:  WSGRDQXJJGVDAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA81142

   3-Cyclopentyl-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: 200.24

Molecular Weight (Monoisotopic): 200.1062

AlogP: 2.08

#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: 1.52

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.97

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