methyl 2,3-bis(4-(trifluoromethoxy)phenylamino)quinoxaline-6-carboxylate

ID: ALA4559219

PubChem CID: 118656826

Max Phase: Preclinical

Molecular Formula: C24H16F6N4O4

Molecular Weight: 538.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1

Standard InChI:  InChI=1S/C24H16F6N4O4/c1-36-22(35)13-2-11-18-19(12-13)34-21(32-15-5-9-17(10-6-15)38-24(28,29)30)20(33-18)31-14-3-7-16(8-4-14)37-23(25,26)27/h2-12H,1H3,(H,31,33)(H,32,34)

Standard InChI Key:  ALAZXAMXAFIPFC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4559219

   ---

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: 538.40

Molecular Weight (Monoisotopic): 538.1076

AlogP: 6.70

#Rotatable Bonds: 7

Polar Surface Area: 94.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.49

CX LogP: 8.23

CX LogD: 8.23

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.87

References

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

Source

Source(1):

• Patent Bioactivity Data