Details of the Drug

General Information of Drug (ID: DMDJM1Y)

Drug Name
PMID27215781-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 468.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C18H14F6N2O4S
IUPAC Name
[6-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl] trifluoromethanesulfonate
Canonical SMILES
C1CC2CC1C3=C2C(=NC=C3NC4=CC(=CC=C4)OC(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C18H14F6N2O4S/c19-17(20,21)29-12-3-1-2-11(7-12)26-13-8-25-16(30-31(27,28)18(22,23)24)15-10-5-4-9(6-10)14(13)15/h1-3,7-10,26H,4-6H2
InChIKey
DQBACBSLAAPBLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89597397
TTD ID
D0XG7K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Agonist [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
Cannabinoid receptor 2 (CB2) DTT CNR2 3.82E-02 -0.43 -1.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.