Details of the Drug

General Information of Drug (ID: DMLMHR5)

Drug Name
PMID29053063-Compound-11c
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 472.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H22F6N2O2
IUPAC Name
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Canonical SMILES
C1C2CN(CC2CN1CC3=CC=C(C=C3)C4=CC=CC=C4)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H22F6N2O2/c24-22(25,26)20(23(27,28)29)33-21(32)31-13-18-11-30(12-19(18)14-31)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14H2
InChIKey
YPFURSFOBNHDRO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90467446
TTD ID
D0TU6D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoacylglycerol lipase ABHD6 (ABHD6) TTSINOV ABHD6_HUMAN Inhibitor [1]
Monoglyceride lipase (MAGL) TTZ963I MGLL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017).Expert Opin Ther Pat. 2017 Dec;27(12):1341-1351.