Details of the Drug

General Information of Drug (ID: DMCH7GO)

• Drug Name: N1-(4-bromophenyl)-N2,N2-dipentylphthalamide
• Synonyms: CHEMBL523749; N'-(4-bromophenyl)-N,N-dipentylbenzene-1,2-dicarboxamide; AC1MDHAQ; N1-(4-bromophenyl)-N2,N2-dipentylphthalamide; MolPort-002-139-379; ZINC9510931; BDBM50265685; STK055903; AKOS005386817; MCULE-4023922974

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 459.4
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C24H31BrN2O2
  IUPAC Name: 1-N-(4-bromophenyl)-2-N,2-N-dipentylbenzene-1,2-dicarboxamide
  Canonical SMILES: CCCCCN(CCCCC)C(=O)C1=CC=CC=C1C(=O)NC2=CC=C(C=C2)Br
  InChI: InChI=1S/C24H31BrN2O2/c1-3-5-9-17-27(18-10-6-4-2)24(29)22-12-8-7-11-21(22)23(28)26-20-15-13-19(25)14-16-20/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3,(H,26,28)
  InChIKey: OITHNNNIGWHOAY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2836828
  TTD ID: D06GAF

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] Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow. J Med Chem. 2009 Jan 22;52(2):369-78.