Details of the Drug

General Information of Drug (ID: DM7USO9)

Drug Name
PMID27215781-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 360.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H26F2N2O
IUPAC Name
N-(3,5-difluoro-1-adamantyl)-3-methoxy-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-6-amine
Canonical SMILES
COC1=NC=C(C2=C1C3CCC2C3)NC45CC6CC(C4)(CC(C6)(C5)F)F
InChI
InChI=1S/C21H26F2N2O/c1-26-18-17-14-3-2-13(4-14)16(17)15(8-24-18)25-21-7-12-5-19(22,10-21)9-20(23,6-12)11-21/h8,12-14,25H,2-7,9-11H2,1H3
InChIKey
YKIONNFZUQIKPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89608962
TTD ID
D03YWY

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.