Details of the Drug

General Information of Drug (ID: DMQ5USA)

Drug Name

N-(3,4,5-trihydroxyphenethyl)oleamide

Synonyms

N-(3,4,5-trihydroxyphenethyl)oleamide; CHEMBL251733

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): 2

Molecular Weight (mw)

433.6

Topological Polar Surface Area (xlogp)

7.9

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H43NO4
IUPAC Name: (Z)-N-[2-(3,4,5-trihydroxyphenyl)ethyl]octadec-9-enamide
Canonical SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CC(=C(C(=C1)O)O)O
InChI: InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)27-19-18-22-20-23(28)26(31)24(29)21-22/h9-10,20-21,28-29,31H,2-8,11-19H2,1H3,(H,27,30)/b10-9-
InChIKey: MGJONYQVBJKXRL-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. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4575-8.
2	Anti-toxin antibodies in prophylaxis and treatment of inhalation anthrax.Future Microbiol.2009 Feb;4(1):35-43.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Amiodarone and bepridil inhibit anthrax toxin entry into host cells. Antimicrob Agents Chemother. 2007 Jul;51(7):2403-11.
5	The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection. Bioorg Med Chem Lett. 2006 Feb 15;16(4):964-8.
6	Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem. 2006 Aug 24;49(17):5232-44.
7	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.