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

ID: ALA4534395

PubChem CID: 155546803

Max Phase: Preclinical

Molecular Formula: C22H13F7N4O2

Molecular Weight: 498.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1

Standard InChI:  InChI=1S/C22H13F7N4O2/c23-12-1-10-17-18(11-12)33-20(31-14-4-8-16(9-5-14)35-22(27,28)29)19(32-17)30-13-2-6-15(7-3-13)34-21(24,25)26/h1-11H,(H,30,32)(H,31,33)

Standard InChI Key:  ZWISIULSYYRDRW-UHFFFAOYSA-N

Molfile:  

 
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   23.1717  -15.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7420  -13.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4534395

   ---

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: 498.36

Molecular Weight (Monoisotopic): 498.0927

AlogP: 7.05

#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: 1.71

CX LogP: 8.37

CX LogD: 8.37

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.04

References

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

Source

Source(1):

• Patent Bioactivity Data