Details of the Drug

General Information of Drug (ID: DMNEML0)

• Drug Name: GlaxoSmithKline compound 5h

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); 440.6
  Logarithm of the Partition Coefficient (xlogp); 8.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C29H32N2O2
  IUPAC Name: 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea
  Canonical SMILES: CCCCCC1=CC=C(C=C1)NC(=O)NC2=CC=CC3=C2OC(=C3)C4=CC=CC=C4C(C)C
  InChI: InChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32)
  InChIKey: ASCJIAKBYVUVNZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46911435
  TTD ID: D0NJ7Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 1 (P2RY1)	TTA93TL	P2RY1_HUMAN	Antagonist	[1]

References

• [1] Benzofuran-substituted urea derivatives as novel P2Y(1) receptor antagonists. Bioorg Med Chem Lett. 2010 Jul 15;20(14):4104-7.