LRRK2-IN-1

Ligand id: 9396

Name: LRRK2-IN-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 97.38
Molecular weight 570.31
XLogP 2.77
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms
LRRK2-IN1 | LRRK2IN1 [2]
Database Links
BindingDB Ligand 50379529
CAS Registry No. 1234480-84-2 (source: PubChem)
ChEMBL Ligand CHEMBL2012582
PubChem CID 46843906
RCSB PDB Ligand 4K4
Search Google for chemical match using the InChIKey IWMCPJZTADUIFX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IWMCPJZTADUIFX
Search UniChem for chemical match using the InChIKey IWMCPJZTADUIFX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IWMCPJZTADUIFX
Comments
LRRK2-IN-1 is a selective inhibitor of the Parkinson's associated kinase LRRK2 (leucine rich repeat kinase 2) [1]. The compound has limited brain penetrance. LRRK2-IN-1 is used as a pharmacological tool to interrogate the function of LRRK2 in Parkinson's disease.