Details of the Drug

General Information of Drug (ID: DMB3NZA)

Drug Name
PIPERNONALINE
Synonyms
CHEMBL450332; PKLGRWSJBLGIBF-JMQWPVDRSA-N; MolPort-006-668-470; ZINC14658236; Pipernonaline, > 9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide; 1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI; (2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one; (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H27NO3
IUPAC Name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one
Canonical SMILES
C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+
InChIKey
PKLGRWSJBLGIBF-JMQWPVDRSA-N
Cross-matching ID
PubChem CID
9974595
CAS Number
88660-10-0
TTD ID
D0S2UZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ICAM1 messenger RNA (ICAM1 mRNA) TTA1L39 ICAM1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Alkamides from the fruits of Piper longum and Piper nigrum displaying potent cell adhesion inhibition. Bioorg Med Chem Lett. 2008 Aug 15;18(16):4544-6.