2-Methyl-3-phenyl-6-aminoquinoxaline

ID: ALA3353662

Chembl Id: CHEMBL3353662

PubChem CID: 58269830

Max Phase: Preclinical

Molecular Formula: C15H13N3

Molecular Weight: 235.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(N)cc2nc1-c1ccccc1

Standard InChI:  InChI=1S/C15H13N3/c1-10-15(11-5-3-2-4-6-11)18-14-9-12(16)7-8-13(14)17-10/h2-9H,16H2,1H3

Standard InChI Key:  LOMIVQJULVEATF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3353662

   2-Methyl-3-phenylquinoxalin-6-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: 235.29

Molecular Weight (Monoisotopic): 235.1109

AlogP: 3.19

#Rotatable Bonds: 1

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.41

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.91

References

1. Le Douaron G, Schmidt F, Amar M, Kadar H, Debortoli L, Latini A, Séon-Méniel B, Ferrié L, Michel PP, Touboul D, Brunelle A, Raisman-Vozari R, Figadère B..  (2015)  Neuroprotective effects of a brain permeant 6-aminoquinoxaline derivative in cell culture conditions that model the loss of dopaminergic neurons in Parkinson disease.,  89  [PMID:25462259] [10.1016/j.ejmech.2014.10.067]

2. Le Douaron G, Ferrié L, Sepulveda-Diaz JE, Amar M, Harfouche A, Séon-Méniel B, Raisman-Vozari R, Michel PP, Figadère B..  (2016)  New 6-Aminoquinoxaline Derivatives with Neuroprotective Effect on Dopaminergic Neurons in Cellular and Animal Parkinson Disease Models.,  59  (13): [PMID:27341519] [10.1021/acs.jmedchem.6b00297]

Source

Source(1):

• Scientific Literature