Details of the Drug

General Information of Drug (ID: DMW9D30)

Drug Name
5-Methoxy-3-(2-methoxybenzyl)-2H-chromen-2-one
Synonyms CHEMBL505327; 5-Methoxy-3-(2-methoxybenzyl)-2H-chromen-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 296.3
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H16O4
IUPAC Name
5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one
Canonical SMILES
COC1=CC=CC=C1CC2=CC3=C(C=CC=C3OC)OC2=O
InChI
InChI=1S/C18H16O4/c1-20-15-7-4-3-6-12(15)10-13-11-14-16(21-2)8-5-9-17(14)22-18(13)19/h3-9,11H,10H2,1-2H3
InChIKey
PUMXCXWQMAPHFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44592117
TTD ID
D03REA

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 Inhibitor [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Synthesis and pharmacological evaluation of coumarin derivatives as cannabinoid receptor antagonists and inverse agonists. Bioorg Med Chem. 2009 Apr 1;17(7):2842-51.