Details of the Drug

General Information of Drug (ID: DMDXCIV)

• Drug Name: JWH-209
• Synonyms: JWH-209; UNII-2A7P4YEN6H; 2A7P4YEN6H; CHEMBL187771; BDBM50170347; 1-(2-methyl-1-pentyl-1H-indol-3-yl)-2-p-tolylethanone; 1-(2-Methyl-1-pentyl-1H-indol-3-yl)-2-p-tolyl-ethanone; 1-(2-Methyl-1-pentyl-1H-indol-3-yl)-2-(4-methylphenyl)ethanone; Ethanone, 1-(2-methyl-1-pentyl-1H-indol-3-yl)-2-(4-methylphenyl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 333.5
  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: C23H27NO
  IUPAC Name: 1-(2-methyl-1-pentylindol-3-yl)-2-(4-methylphenyl)ethanone
  Canonical SMILES: CCCCCN1C(=C(C2=CC=CC=C21)C(=O)CC3=CC=C(C=C3)C)C
  InChI: InChI=1S/C23H27NO/c1-4-5-8-15-24-18(3)23(20-9-6-7-10-21(20)24)22(25)16-19-13-11-17(2)12-14-19/h6-7,9-14H,4-5,8,15-16H2,1-3H3
  InChIKey: RDYZLFKKWNGIJS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44397465
  CAS Number: 864445-42-1
  TTD ID: D0YM8O

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 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

References

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