ID: ALA4586041

Max Phase: Preclinical

Molecular Formula: C16H8ClF6N3

Molecular Weight: 391.70

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1cc(Nc2nc3ccccc3nc2Cl)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H8ClF6N3/c17-13-14(26-12-4-2-1-3-11(12)25-13)24-10-6-8(15(18,19)20)5-9(7-10)16(21,22)23/h1-7H,(H,24,26)

Standard InChI Key:  VGQYOTQTRZWKEP-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: 391.70

Molecular Weight (Monoisotopic): 391.0311

AlogP: 6.06

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.57

CX Basic pKa: 0.47

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data