Details of the Drug

General Information of Drug (ID: DMRU0BL)

Drug Name
PMID27215781-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 410.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H24F2N4O4
IUPAC Name
methyl 2-cyclopropyl-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]propanoate
Canonical SMILES
CC(C1CC1)(C(=O)OC)NC(=O)C2=CN=C(C(=N2)OCC3CC3)N4CC(C4)(F)F
InChI
InChI=1S/C19H24F2N4O4/c1-18(12-5-6-12,17(27)28-2)24-15(26)13-7-22-14(25-9-19(20,21)10-25)16(23-13)29-8-11-3-4-11/h7,11-12H,3-6,8-10H2,1-2H3,(H,24,26)
InChIKey
ZVGNNTZBRRKTHH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71526408
TTD ID
D08XES

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.