ABD-1970   Click here for help

GtoPdb Ligand ID: 11816

Synonyms: ABD1970
Compound class: Synthetic organic
Comment: ABD-1970 is a potent and selective inhibitor of monoacylglycerol lipase (MAGL) [1]. It is active in vitro and in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 45.25
Molecular weight 515.14
XLogP 5.39
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc(c(c1)N1CC2CCC(C1)O2)CN1CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F
Isomeric SMILES O=C(N1CCN(Cc2ccc(Cl)cc2N2CC3OC(CC3)C2)CC1)OC(C(F)(F)F)C(F)(F)F
InChI InChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2
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-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
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Database Links Click here for help
BindingDB Ligand 50503337
CAS Registry No. 2010154-82-0 (source: PubChem)
ChEMBL Ligand CHEMBL4517565
GtoPdb PubChem SID 458923851
PubChem CID 122530045
Search Google for chemical match using the InChIKey CXSFVTMRWPSLGO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CXSFVTMRWPSLGO
UniChem Compound Search for chemical match using the InChIKey CXSFVTMRWPSLGO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CXSFVTMRWPSLGO-UHFFFAOYSA-N