ID: ALA4555517

Max Phase: Preclinical

Molecular Formula: C20H13Br2N5O2

Molecular Weight: 515.17

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc2nc(Nc3cccc(Br)c3)c(Nc3cccc(Br)c3)nc2c1

Standard InChI:  InChI=1S/C20H13Br2N5O2/c21-12-3-1-5-14(9-12)23-19-20(24-15-6-2-4-13(22)10-15)26-18-11-16(27(28)29)7-8-17(18)25-19/h1-11H,(H,23,25)(H,24,26)

Standard InChI Key:  AGGUGRICYDZXQK-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: 515.17

Molecular Weight (Monoisotopic): 512.9436

AlogP: 6.55

#Rotatable Bonds: 5

Polar Surface Area: 92.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 0.70

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: -1.30

References

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

Source

Source(1):

• Patent Bioactivity Data