SID14720891

ID: ALA1362445

Chembl Id: CHEMBL1362445

Cas Number: 337493-76-2

PubChem CID: 2055089

Max Phase: Preclinical

Molecular Formula: C21H12N2O2

Molecular Weight: 324.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1

Standard InChI:  InChI=1S/C21H12N2O2/c24-20-16-7-1-4-13-5-2-8-17(19(13)16)21(25)23(20)15-9-10-18-14(12-15)6-3-11-22-18/h1-12H

Standard InChI Key:  AQTWMUUOCRXCPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1362445

   2-Quinolin-6-yl-benzo[de]isoquinoline-1,3-dione

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

Calculated Properties

Molecular Weight: 324.34

Molecular Weight (Monoisotopic): 324.0899

AlogP: 4.19

#Rotatable Bonds: 1

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.31

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays