JJKK 048   Click here for help

GtoPdb Ligand ID: 9481

Synonyms: JJKK-048
Compound class: Synthetic organic
Comment: Potent and selective monoacylglycerol lipase (MAGL) inhibitor [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 87.94
Molecular weight 434.16
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(n1cncn1)N1CCC(CC1)C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
Isomeric SMILES O=C(n1cncn1)N1CCC(CC1)C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChI InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
InChI Key CLSNATLUIXZPMV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[4-[bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
Synonyms Click here for help
JJKK-048
Database Links Click here for help
GtoPdb PubChem SID 329968421
PubChem CID 76313567
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Tocris
JJKK 048
Cat. No. 5206