ID: ALA4584915

Max Phase: Preclinical

Molecular Formula: C20H12Cl4N4

Molecular Weight: 450.16

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1cc(Cl)cc(Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)c1

Standard InChI:  InChI=1S/C20H12Cl4N4/c21-11-5-12(22)8-15(7-11)25-19-20(26-16-9-13(23)6-14(24)10-16)28-18-4-2-1-3-17(18)27-19/h1-10H,(H,25,27)(H,26,28)

Standard InChI Key:  VTNTXSYRNQAJSX-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: 450.16

Molecular Weight (Monoisotopic): 447.9816

AlogP: 7.73

#Rotatable Bonds: 4

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: 2.09

CX LogP: 7.78

CX LogD: 7.78

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -0.93

References

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

Source

Source(1):

• Patent Bioactivity Data