Details of the Drug

General Information of Drug (ID: DM1AVCZ)

Drug Name

N-oleoyl-dopamine

Synonyms

N-Oleoyldopamine; OLDA; N-Oleoyl dopamine; N-oleoyl-dopamine; 105955-11-1; OLEOYL DOPAMINE; UNII-T87P7X9XSZ; T87P7X9XSZ; N-[2-(3,4-dihydroxyphenyl)ethyl]-9Z-octadecenamide; CHEMBL250711; CHEBI:31883; (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide; SR-01000076132; AC1NQZHH; Lopac-O-2139; Lopac0_001058; SCHEMBL93916; MLS002153451; N-(9Z-octadecanoyl)-dopamine; GTPL5552; BML3-G02; cid_5282106; (9Z)- N-(2-(3,4-Dihydroxyphenyl)ethyl)-9-octadecenamide; MolPort-003-959-070; QQBPLXNESPTPNU-KTKRTIGZSA-N; HMS3648E03; HMS3263C18

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)

417.6

Topological Polar Surface Area (xlogp)

8.3

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H43NO3
IUPAC Name: (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
Canonical SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI: InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N

Cross-matching ID

PubChem CID: 5282106
ChEBI ID: CHEBI:31883
CAS Number: 105955-11-1
TTD ID: D0M4IF

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5552).
2	Inhibitors of anthrax lethal factor. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4575-8.
3	Anti-toxin antibodies in prophylaxis and treatment of inhalation anthrax.Future Microbiol.2009 Feb;4(1):35-43.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Amiodarone and bepridil inhibit anthrax toxin entry into host cells. Antimicrob Agents Chemother. 2007 Jul;51(7):2403-11.
6	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.
7	Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem. 2006 Aug 24;49(17):5232-44.
8	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.