Details of the Drug

General Information of Drug (ID: DMOJAUI)

• Drug Name: JWH-251
• Synonyms: JWH-251; UNII-55H9NDH32M; 1-Pentyl-3-(2-methylphenylacetyl)indole; 864445-39-6; CHEMBL364820; 55H9NDH32M; 2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone; 2-(2-methylphenyl)-1-(1-pentylindol-3-yl)ethanone; SCHEMBL2473611; JWH 251; DTXSID80235555; YBIPNGRKUAVSBG-UHFFFAOYSA-N; ZINC28463005; BDBM50170339; CCG-208751; FT-0670595; 1-(1-pentyl-1H-indol-3-yl)-2-o-tolylethanone

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); 319.4
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C22H25NO
  IUPAC Name: 2-(2-methylphenyl)-1-(1-pentylindol-3-yl)ethanone
  Canonical SMILES: CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3C
  InChI: InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
  InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11616723
  ChEBI ID: CHEMBL364820
  CAS Number: 864445-39-6
  TTD ID: D05DXW
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.