3-chloro-N-(4-phenoxyphenyl)quinoxalin-2-amine

ID: ALA4538930

PubChem CID: 155549395

Max Phase: Preclinical

Molecular Formula: C20H14ClN3O

Molecular Weight: 347.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1nc2ccccc2nc1Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H14ClN3O/c21-19-20(24-18-9-5-4-8-17(18)23-19)22-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H,(H,22,24)

Standard InChI Key:  KVEXDAUCTWHGSO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.2552  -13.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125  -13.1837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6827  -11.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5415  -11.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533  -11.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6804  -13.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5403  -12.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1158  -11.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003  -11.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687  -11.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675  -12.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3991  -12.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177  -10.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8278  -10.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8301   -9.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1228   -9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4118   -9.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130  -10.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237   -8.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8319   -7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2466   -7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2479   -7.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357   -6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8309   -7.0446    0.0000 C   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
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538930

   ---

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: 347.81

Molecular Weight (Monoisotopic): 347.0825

AlogP: 5.82

#Rotatable Bonds: 4

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.77

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.07

References

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

Source

Source(1):

• Patent Bioactivity Data