compound 3 [PMID: 24440480]

Ligand id: 8682

Name: compound 3 [PMID: 24440480]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 85.94
Molecular weight 251.07
XLogP 1.81
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
7-amino-2-pyridin-2-ylquinoline-5,8-dione
Database Links
CAS Registry No. 99573-25-8 (source: PubChem)
ChEMBL Ligand CHEMBL57818
PubChem CID 21771691
Search Google for chemical match using the InChIKey UMMNKCUSQIKSGP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UMMNKCUSQIKSGP
Search UniChem for chemical match using the InChIKey UMMNKCUSQIKSGP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UMMNKCUSQIKSGP
Comments
Compound 3 is reported as an irreversible pan-protein-arginine deiminase (PADI) inhibitor [1]. Compound 3 is an analogue fragment of streptonigrin.