3-chloro-N-(3-chlorophenyl)quinoxalin-2-amine

ID: ALA4475325

PubChem CID: 24219214

Max Phase: Preclinical

Molecular Formula: C14H9Cl2N3

Molecular Weight: 290.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(Nc2nc3ccccc3nc2Cl)c1

Standard InChI:  InChI=1S/C14H9Cl2N3/c15-9-4-3-5-10(8-9)17-14-13(16)18-11-6-1-2-7-12(11)19-14/h1-8H,(H,17,19)

Standard InChI Key:  BIKGGUHEIDNCGB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.6361  -13.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4934  -13.2167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0637  -11.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9224  -11.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343  -11.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613  -13.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212  -12.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967  -11.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7812  -11.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496  -11.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3484  -12.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800  -12.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987  -10.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2087  -10.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2110   -9.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037   -9.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927   -9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7939  -10.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -9.1213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  6 12  2  0
 12  9  1  0
 10 11  1  0
 12  2  1  0
 10  5  2  0
  7  1  1  0
  5  4  1  0
  1 11  2  0
 11  6  1  0
  9  3  2  0
  4  7  2  0
 10  3  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475325

   3-chloro-N-(3-chlorophenyl)quinoxalin-2-amine

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: 290.15

Molecular Weight (Monoisotopic): 289.0174

AlogP: 4.68

#Rotatable Bonds: 2

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: 13.94

CX Basic pKa: 0.57

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.56

References

1.  (2017)  Aryl amine substituted quinoxaline used as anticancer drugs, 

Source

Source(1):

• Patent Bioactivity Data