Details of the Drug

General Information of Drug (ID: DMW4B1U)

Drug Name
Carbamate derivative 9
Synonyms PMID29053063-Compound-10a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 452.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C18H23F3N2O6S
IUPAC Name
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
Canonical SMILES
C1CN(CCC12C[C@H](CO2)NS(=O)(=O)C3=CC=CC=C3)C(=O)O[C@H](CO)C(F)(F)F
InChI
InChI=1S/C18H23F3N2O6S/c19-18(20,21)15(11-24)29-16(25)23-8-6-17(7-9-23)10-13(12-28-17)22-30(26,27)14-4-2-1-3-5-14/h1-5,13,15,22,24H,6-12H2/t13-,15-/m1/s1
InChIKey
KBPUJKKMMQDFKB-UKRRQHHQSA-N
Cross-matching ID
PubChem CID
126502770
TTD ID
D0L6XG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [1]
Monoglyceride lipase (MAGL) TTZ963I MGLL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fatty acid amide hydrolase (FAAH) DTT NO-GeName 2.65E-01 0.02 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.