3-(4-Fluorophenyl)-N-propargyl-6-aminoquinoxaline

ID: ALA4459995

PubChem CID: 155527274

Max Phase: Preclinical

Molecular Formula: C17H12FN3

Molecular Weight: 277.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNc1ccc2ncc(-c3ccc(F)cc3)nc2c1

Standard InChI:  InChI=1S/C17H12FN3/c1-2-9-19-14-7-8-15-16(10-14)21-17(11-20-15)12-3-5-13(18)6-4-12/h1,3-8,10-11,19H,9H2

Standard InChI Key:  AYLBGFJZWMQQAX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.2255   -8.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -6.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073   -8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933   -6.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0536   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0536   -5.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396   -5.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7627   -5.5676    0.0000 F   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
 18 21  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459995

   ---

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: 277.30

Molecular Weight (Monoisotopic): 277.1015

AlogP: 3.48

#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: 3.06

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.87

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