ID: ALA3972457

Max Phase: Preclinical

Molecular Formula: C15H6Cl3F3N2

Molecular Weight: 377.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1cc(Cl)c2ncc(-c3ccc(Cl)c(Cl)c3)nc2c1

Standard InChI:  InChI=1S/C15H6Cl3F3N2/c16-9-2-1-7(3-10(9)17)13-6-22-14-11(18)4-8(15(19,20)21)5-12(14)23-13/h1-6H

Standard InChI Key:  WOGGGGGHQZXITR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 377.58

Molecular Weight (Monoisotopic): 375.9549

AlogP: 6.28

#Rotatable Bonds: 1

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -1.51

References

1.  (2006)  2-Phenylquinoxalines as inhibitors for MPP1, 

Source

Source(1):

• Patent Bioactivity Data