ID: ALA4555189

Max Phase: Preclinical

Molecular Formula: C22H14F6N4O2

Molecular Weight: 480.37

Molecule Type: Unknown

Representations

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

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

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