ID: ALA4570486

Max Phase: Preclinical

Molecular Formula: C32H24N4O2

Molecular Weight: 496.57

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(Oc2ccc(Nc3nc4ccccc4nc3Nc3ccc(Oc4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C32H24N4O2/c1-3-9-25(10-4-1)37-27-19-15-23(16-20-27)33-31-32(36-30-14-8-7-13-29(30)35-31)34-24-17-21-28(22-18-24)38-26-11-5-2-6-12-26/h1-22H,(H,33,35)(H,34,36)

Standard InChI Key:  KVWSRFVKVQLZJU-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: 496.57

Molecular Weight (Monoisotopic): 496.1899

AlogP: 8.70

#Rotatable Bonds: 8

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: 2.42

CX LogP: 8.37

CX LogD: 8.37

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data