Details of the Drug

General Information of Drug (ID: DM67XSW)

Drug Name

N-(3,4-dihydroxybenzyl)oleamide

Synonyms

CHEMBL403034; N-(3,4-dihydroxybenzyl)oleamide; SCHEMBL10713028

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): 2

Molecular Weight (mw)

403.6

Logarithm of the Partition Coefficient (xlogp)

7.8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C25H41NO3
IUPAC Name: (Z)-N-[(3,4-dihydroxyphenyl)methyl]octadec-9-enamide
Canonical SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)O
InChI: InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)26-21-22-18-19-23(27)24(28)20-22/h9-10,18-20,27-28H,2-8,11-17,21H2,1H3,(H,26,29)/b10-9-
InChIKey: DMFNZWDAFAVBIA-KTKRTIGZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Lethal factor (Bact lef)	TTIQSC1	LEF_BACAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.