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
SMILES / InChI / InChIKey
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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
InChI Key SXHQLPHDBLTFPM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
Database Links Click here for help
GtoPdb PubChem SID 329968422
PubChem CID 71656212
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Tocris
KML 29
Cat. No. 4872