ID: ALA2007249

Max Phase: Preclinical

Molecular Formula: C21H16Cl2N2

Molecular Weight: 367.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)cc1

Standard InChI:  InChI=1S/C21H16Cl2N2/c1-14-2-4-15(5-3-14)12-19-21(16-6-8-17(22)9-7-16)24-20-11-10-18(23)13-25(19)20/h2-11,13H,12H2,1H3

Standard InChI Key:  TZKAIRGYDGKWEL-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: 367.28

Molecular Weight (Monoisotopic): 366.0691

AlogP: 6.21

#Rotatable Bonds: 3

Polar Surface Area: 17.30

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: 5.53

CX LogP: 6.37

CX LogD: 6.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays