Details of the Drug

General Information of Drug (ID: DMYIWBD)

Drug Name

Pellitorin

Synonyms

Pellitorine; Pellitorin; 18836-52-7; trans-Pellitorin; (E,E)-N-(2-Methylpropyl)-2,4-decadienamide; (E,E)-N-Isobutyl-2,4-decadienamide; N-Isobutyldeca-trans-2,trans-4-dienamide; UNII-8IS5231171; 2,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-; 2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-; BRN 1725967; AI3-19560; CHEBI:69686; MAGQQZHFHJDIRE-BNFZFUHLSA-N; Pellitorine (6CI); 2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-; 8IS5231171; (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide; N-(2-Methylpropyl)-2,4-Decadienamide; Optaflow A

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

223.35

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H25NO
IUPAC Name: (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
Canonical SMILES: CCCCC/C=C/C=C/C(=O)NCC(C)C
InChI: InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
InChIKey: MAGQQZHFHJDIRE-BNFZFUHLSA-N

Cross-matching ID

PubChem CID: 5318516
ChEBI ID: CHEBI:69686
CAS Number: 18836-52-7
TTD ID: D0ZH9W

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.