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
Logarithm of the Partition Coefficient (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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD 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.