3-Phenyl-N-propargyl-6-aminoquinoxaline

ID: ALA4465962

PubChem CID: 132503892

Max Phase: Preclinical

Molecular Formula: C17H13N3

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNc1ccc2ncc(-c3ccccc3)nc2c1

Standard InChI:  InChI=1S/C17H13N3/c1-2-10-18-14-8-9-15-16(11-14)20-17(12-19-15)13-6-4-3-5-7-13/h1,3-9,11-12,18H,10H2

Standard InChI Key:  FFPMSDCDCNAVLW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.5759   -7.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -6.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618   -6.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618   -7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -6.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -6.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -6.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   -6.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   -5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  3  0
 11 12  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465962

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 259.31

Molecular Weight (Monoisotopic): 259.1109

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.01

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.60

References

1. 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