LRRK2-IN-1   Click here for help

GtoPdb Ligand ID: 9396

Synonyms: LRRK2-IN1 | LRRK2IN1 [2]
PDB Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 100.76
Molecular weight 570.31
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)C(=O)N1CCC(CC1)N1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)C(=O)N1CCC(CC1)N1CCN(CC1)C
InChI InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
InChI Key IWMCPJZTADUIFX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
LRRK2-IN1 | LRRK2IN1 [2]
Database Links Click here for help
BindingDB Ligand 50379529
CAS Registry No. 1234480-84-2 (source: PubChem)
ChEMBL Ligand CHEMBL2012582
GtoPdb PubChem SID 328083498
PubChem CID 46843906
RCSB PDB Ligand 4K4
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Tocris
LRRK2-IN-1
Cat. No. 4273