Details of the Drug

General Information of Drug (ID: DMN8QAF)

Drug Name

8-aminoquinolines

Synonyms

Hexamethonium; hexamethonium; Hexonium; Benzohexamethonium; Hexamethonum; Bistrium; Hexanium; 60-26-4; UNII-3C9PSP36Z2; Esametonio [Italian]; CHEMBL100622; CHEBI:5700; 3C9PSP36Z2; N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium; NCGC00163239-01; Hexane-1,6-bis(trimethylammonium); 1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-; DSSTox_RID_80651; DSSTox_CID_25053; DSSTox_GSID_45053; BRN 1760389; Esametonio; CHEMBL332524; CAS-60-26-4; Hexamethonium [INN]; Ammonium, hexamethylenebis(trimethyl-; trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

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)

202.38

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C12H30N2+2
IUPAC Name: trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
Canonical SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C
InChI: InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3604
ChEBI ID: CHEBI:5700
CAS Number: 60-26-4
UNII: 3C9PSP36Z2
DrugBank ID: DB08960
TTD ID: D0YN5P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acetylcholine receptor (nAChR)	TTJSZTB	NOUNIPROTAC	Antagonist	[2]
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[3]

------------------------------------------------------------------------------------

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: 3963).
2	Opioids induce while nicotine suppresses apoptosis in human lung cancer cells. Cell Growth Differ. 1994 Oct;5(10):1033-40.
3	The effects of antimalarials on the Plasmodium falciparum dihydroorotate dehydrogenase. Exp Parasitol. 1994 Aug;79(1):50-6.