Details of the Drug

General Information of Drug (ID: DM3KWER)

Drug Name
JWH-404
Synonyms JWH-404; CHEMBL262336
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) 316.5
Logarithm of the Partition Coefficient (xlogp) 7.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C22H36O
IUPAC Name
(1R,3S)-3-[4-(2-methylnonan-2-yl)phenyl]cyclohexan-1-ol
Canonical SMILES
CCCCCCCC(C)(C)C1=CC=C(C=C1)[C@H]2CCC[C@H](C2)O
InChI
InChI=1S/C22H36O/c1-4-5-6-7-8-16-22(2,3)20-14-12-18(13-15-20)19-10-9-11-21(23)17-19/h12-15,19,21,23H,4-11,16-17H2,1-3H3/t19-,21+/m0/s1
InChIKey
SHSCKELICBAALI-PZJWPPBQSA-N
Cross-matching ID
PubChem CID
44452622
TTD ID
D01MJF

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 pharmacology of 1-deoxy analogs of CP-47,497 and CP-55,940. Bioorg Med Chem. 2008 Jan 1;16(1):322-35.