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
1. Clapper JR, Henry CL, Niphakis MJ, Knize AM, Coppola AR, Simon GM, Ngo N, Herbst RA, Herbst DM, Reed AW et al.. (2018)
Monoacylglycerol Lipase Inhibition in Human and Rodent Systems Supports Clinical Evaluation of Endocannabinoid Modulators.
J Pharmacol Exp Ther, 367 (3): 494-508. [PMID:30305428]