Details of the Drug

General Information of Drug (ID: DMIOA9M)

Drug Name
Dehydropipernonaline
Synonyms
Dehydropipernonaline; 107584-38-3; Dehydropipernoline; Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, (E,E,E)-; Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-; AC1O5SQM; CHEMBL483708; MolPort-039-101-180; KAYVDASZRFLFRZ-PQECNABGSA-N; N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine; ZINC14658239; 9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide; (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one; Piperidine, 1-[(2E,4E,8E)-9-(1
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) 339.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H25NO3
IUPAC Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
Canonical SMILES
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H25NO3/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/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+
InChIKey
KAYVDASZRFLFRZ-PQECNABGSA-N
Cross-matching ID
PubChem CID
6439947
CAS Number
107584-38-3
TTD ID
D0H0FG
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
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.