ID: ALA4555777

Max Phase: Preclinical

Molecular Formula: C22H12Cl2F6N4

Molecular Weight: 517.26

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1cc(Nc2nc3ccccc3nc2Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl

Standard InChI:  InChI=1S/C22H12Cl2F6N4/c23-15-7-5-11(9-13(15)21(25,26)27)31-19-20(34-18-4-2-1-3-17(18)33-19)32-12-6-8-16(24)14(10-12)22(28,29)30/h1-10H,(H,31,33)(H,32,34)

Standard InChI Key:  BTJNCZHLHPPYJX-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: 517.26

Molecular Weight (Monoisotopic): 516.0343

AlogP: 8.46

#Rotatable Bonds: 4

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa: 2.19

CX LogP: 8.33

CX LogD: 8.33

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.04

References

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

Source

Source(1):

• Patent Bioactivity Data