Details of the Drug

General Information of Drug (ID: DMBOX0K)

Drug Name
PMID27215781-Compound-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H25F2N3O2
IUPAC Name
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridin-2-yl]-(2,2-dimethylpyrrolidin-1-yl)methanone
Canonical SMILES
CC1(CCCN1C(=O)C2=NC(=C(C=C2)N3CC(C3)(F)F)OCC4CC4)C
InChI
InChI=1S/C19H25F2N3O2/c1-18(2)8-3-9-24(18)17(25)14-6-7-15(23-11-19(20,21)12-23)16(22-14)26-10-13-4-5-13/h6-7,13H,3-5,8-12H2,1-2H3
InChIKey
AOQJVECXJNNKAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76283339
TTD ID
D0W9PY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Agonist [1]
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 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
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.