Details of the Drug

General Information of Drug (ID: DMTOUCL)

Drug Name
JWH-249
Synonyms
JWH-249; 1-pentyl-3-(2-bromophenylacetyl)indole; 864445-60-3; UNII-H988KQV4U9; H988KQV4U9; CHEMBL363471; 2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone; DTXSID30658735; JWH 249; CGQRVOHECAULLB-UHFFFAOYSA-N; ZINC28461369; BDBM50170337; 2-(2-Bromo-phenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone; Ethanone, 2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)-
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): 1 Molecular Weight (mw) 384.3
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C21H22BrNO
IUPAC Name
2-(2-bromophenyl)-1-(1-pentylindol-3-yl)ethanone
Canonical SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Br
InChI
InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
InChIKey
CGQRVOHECAULLB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44397335
CAS Number
864445-60-3
TTD ID
D0Q6FF

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 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 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 1-Pentyl-3-phenylacetylindoles, a new class of cannabimimetic indoles. Bioorg Med Chem Lett. 2005 Sep 15;15(18):4110-3.