KML29   Click here for help

GtoPdb Ligand ID: 9482

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: KML29 is a highly selective and potent monoacylglycerol lipase (MAGL) inhibitor. MAGL is the primary catabolic enzyme of the endogenous endocannabinoid 2-arachidonoylglycerol (2-AG). Selective MAGL inhibitors can be used as probes to investigate the consequences of elevating circulating levels of 2-AG levels in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 86.69
Molecular weight 549.12
XLogP 5.56
No. Lipinski's rules broken 1
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Canonical SMILES O=C(N1CCC(CC1)C(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)O)OC(C(F)(F)F)C(F)(F)F
Isomeric SMILES O=C(N1CCC(CC1)C(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)O)OC(C(F)(F)F)C(F)(F)F
InChI InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
monoacylglycerol lipase Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 [1]