Details of the Drug

General Information of Drug (ID: DML1UMX)

• Drug Name: JWH-253
• Synonyms: JWH-253; UNII-E28U9TD6JM; E28U9TD6JM; CHEMBL188887; 2-(3-methoxyphenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)ethanone; BDBM50170334; Ethanone, 2-(3-methoxyphenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)-; 2-(3-Methoxy-phenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)-ethanone

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); 349.5
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C23H27NO2
  IUPAC Name: 2-(3-methoxyphenyl)-1-(2-methyl-1-pentylindol-3-yl)ethanone
  Canonical SMILES: CCCCCN1C(=C(C2=CC=CC=C21)C(=O)CC3=CC(=CC=C3)OC)C
  InChI: InChI=1S/C23H27NO2/c1-4-5-8-14-24-17(2)23(20-12-6-7-13-21(20)24)22(25)16-18-10-9-11-19(15-18)26-3/h6-7,9-13,15H,4-5,8,14,16H2,1-3H3
  InChIKey: QZLRCHSRCYFMFK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44397405
  CAS Number: 864445-46-5
  TTD ID: D01IUI

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.