Details of the Drug

General Information of Drug (ID: DMWVS5X)

• Drug Name: JWH-250
• Synonyms: 864445-43-2; 2-(2-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone; JWH-250; 2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone; UNII-IP9911R8A0; CHEMBL188031; FFLSJIQJQKDDCM-UHFFFAOYSA-N; IP9911R8A0; Q-200139; 1-Pentyl-3-(2-methoxyphenylacetyl)indole; DEA No. 6250; SCHEMBL11983322; CTK8C5059; JWH 250; DTXSID40235556; MolPort-009-019-586; KS-000024QU; ANW-73903; ZINC28465020; MFCD12911796; BDBM50170335; AKOS015999864; DS-3158; CCG-208724; NCGC00386575-01; AJ-83461; CJ-17680; AK-82232; AN-26990; KB-110367; TC-162648; ST24021676

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 335.4
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C22H25NO2
  IUPAC Name: 2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
  Canonical SMILES: CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC
  InChI: InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
  InChIKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44397540
  CAS Number: 864445-43-2
  TTD ID: D0D4HH

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.