Details of the Drug

General Information of Drug (ID: DM7IYRM)

Drug Name
PMID27215781-Compound-32
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 469.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H23NO5S2
IUPAC Name
(3-benzyl-4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-7-yl) thiophene-2-sulfonate
Canonical SMILES
C1CCC2(CC1)N(C(=O)C3=C(O2)C=C(C=C3)OS(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
InChI
InChI=1S/C24H23NO5S2/c26-23-20-12-11-19(30-32(27,28)22-10-7-15-31-22)16-21(20)29-24(13-5-2-6-14-24)25(23)17-18-8-3-1-4-9-18/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2
InChIKey
XBCSLRKNSRBEMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76285830
TTD ID
D01PUS

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 Not Available [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.