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

ID: ALA4552349

PubChem CID: 155554748

Max Phase: Preclinical

Molecular Formula: C22H13ClF6N4O2

Molecular Weight: 514.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(Nc2nc3ccc(Cl)cc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C22H13ClF6N4O2/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:  HGMVEILKIFNYRF-UHFFFAOYSA-N

Molfile:  

 
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   37.5923  -21.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1625  -19.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0213  -19.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4552349

   ---

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: 514.81

Molecular Weight (Monoisotopic): 514.0631

AlogP: 7.57

#Rotatable Bonds: 6

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.48

CX LogP: 8.83

CX LogD: 8.83

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.03

References

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

Source

Source(1):

• Patent Bioactivity Data