N2,N3-bis(4-(trifluoromethoxy)phenyl)quinoxaline-2,3-diamine

ID: ALA4555189

PubChem CID: 118656805

Max Phase: Preclinical

Molecular Formula: C22H14F6N4O2

Molecular Weight: 480.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C22H14F6N4O2/c23-21(24,25)33-15-9-5-13(6-10-15)29-19-20(32-18-4-2-1-3-17(18)31-19)30-14-7-11-16(12-8-14)34-22(26,27)28/h1-12H,(H,29,31)(H,30,32)

Standard InChI Key:  AFSAGKAIGZIUFK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.4924  -14.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913  -15.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993  -15.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975  -14.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062  -14.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050  -15.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6112  -15.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231  -15.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242  -14.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6135  -14.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0296  -15.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329  -14.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349  -13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458  -12.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7481  -12.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0408  -11.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3298  -12.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0273  -16.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192  -16.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166  -17.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0237  -18.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340  -16.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417  -10.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225  -18.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499  -10.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7508   -9.5736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4571  -10.8002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4548   -9.9755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142  -19.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130  -20.1931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070  -18.9662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029  -19.7777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
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 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555189

   ---

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: 480.37

Molecular Weight (Monoisotopic): 480.1021

AlogP: 6.91

#Rotatable Bonds: 6

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 8.23

CX LogD: 8.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Patent Bioactivity Data