Details of the Drug

General Information of Drug (ID: DMC5RZ9)

Drug Name
JWH-245
Synonyms JWH-245; CHEMBL219027; BDBM50192587
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) 401.9
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C26H24ClNO
IUPAC Name
[5-(4-chlorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylmethanone
Canonical SMILES
CCCCCN1C=C(C=C1C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H24ClNO/c1-2-3-6-16-28-18-21(17-25(28)20-12-14-22(27)15-13-20)26(29)24-11-7-9-19-8-4-5-10-23(19)24/h4-5,7-15,17-18H,2-3,6,16H2,1H3
InChIKey
GBQKSTSSOVRZFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44418367
CAS Number
914458-40-5
TTD ID
D0TS5I

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 1-Alkyl-2-aryl-4-(1-naphthoyl)pyrroles: new high affinity ligands for the cannabinoid CB1 and CB2 receptors. Bioorg Med Chem Lett. 2006 Oct 15;16(20):5432-5.