SID519575

ID: ALA2002259

Chembl Id: CHEMBL2002259

Cas Number: 90800-33-2

PubChem CID: 388305

Max Phase: Preclinical

Molecular Formula: C10H7NO2

Molecular Weight: 173.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(n1)C(=O)C=CC2=O

Standard InChI:  InChI=1S/C10H7NO2/c1-6-2-3-7-8(12)4-5-9(13)10(7)11-6/h2-5H,1H3

Standard InChI Key:  SYRKLPUYGHMXDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2002259

   5,8-Quinolinedione, 2-methyl-

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: 173.17

Molecular Weight (Monoisotopic): 173.0477

AlogP: 1.33

#Rotatable Bonds: ┄

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.59

Np Likeness Score: 0.30

References

1. PubChem BioAssay data set, 

2.  (2013)  Chemical agents for the prevention of inhibition or tumor metastasis, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data