Details of the Drug

General Information of Drug (ID: DML3PE4)

Drug Name
Benzimidazole derivative 10
Synonyms PMID26936077-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 430.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H30N4O2
IUPAC Name
cyclohexyl-[4-(2-methyl-3-phenylimidazo[1,2-a]pyridine-6-carbonyl)piperazin-1-yl]methanone
Canonical SMILES
CC1=C(N2C=C(C=CC2=N1)C(=O)N3CCN(CC3)C(=O)C4CCCCC4)C5=CC=CC=C5
InChI
InChI=1S/C26H30N4O2/c1-19-24(20-8-4-2-5-9-20)30-18-22(12-13-23(30)27-19)26(32)29-16-14-28(15-17-29)25(31)21-10-6-3-7-11-21/h2,4-5,8-9,12-13,18,21H,3,6-7,10-11,14-17H2,1H3
InChIKey
BQTLJTZGAMQFGS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56848369
ChEBI ID
CHEMBL2431715
TTD ID
D05VXK
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
Proteinase activated receptor 2 (PAR2) TTQR74A PAR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.