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
Structure
3D MOL is unavailable 2D MOL
#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
ChEBI ID
CHEMBL1169909
TTD ID
D0NJ7Y
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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