Details of the Drug

General Information of Drug (ID: DM3K7IM)

Drug Name
Piperazine urea derivative 4
Synonyms PMID26936077-Compound-19
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Patented [1]
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.5
Topological Polar Surface Area (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H26N4O
IUPAC Name
4-benzyl-N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
Canonical SMILES
C1CN(CCC1CC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H26N4O/c22-20(23)19-8-6-18(7-9-19)15-24-21(26)25-12-10-17(11-13-25)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H3,22,23)(H,24,26)
InChIKey
PPLAJHCOIUEWGN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60141847
TTD ID
D04GIJ

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.