Details of the Drug

General Information of Drug (ID: DMQ37OP)

Drug Name

clofilium

Synonyms

Clofilium; 68379-02-2; 4-(4-chlorophenyl)butyl-diethyl-heptylazanium; UNII-847G178BMC; 4-Chloro-N,N-diethyl-N-heptylbenzenebutanaminium; AC1L1EHQ; CHEMBL9484; Benzenebutanaminium, 4-chloro-N,N-diethyl-N-heptyl-; CHEBI:34649; 847G178BMC; MLS002154263; GNF-Pf-3889; SMR001233522; Prestwick2_000319; Prestwick3_000319; Prestwick1_000319; BSPBio_000318; SCHEMBL157537; SPBio_002537; cid_175533; GTPL2507; BPBio1_000350; DTXSID9048568; CTK2F6670; BDBM89440; ZINC8035458; NCGC00168464-02; NCGC00168464-01; 68379-03-3 (phosphate[1:1]); LS-186732

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

339

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H37ClN+
IUPAC Name: 4-(4-chlorophenyl)butyl-diethyl-heptylazanium
Canonical SMILES: CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
InChI: InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2798
ChEBI ID: CHEBI:34649
CAS Number: 68379-02-2
TTD ID: D02QJW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv1.5 (KCNA5)	TTW0CMT	KCNA5_HUMAN	Blocker (channel blocker)	[2]
Voltage-gated potassium channel Kv10.1 (KCNH1)	TT9XKUC	KCNH1_HUMAN	Blocker (channel blocker)	[3]

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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: 2507).
2	Mechanism of clofilium block of the human Kv1.5 delayed rectifier potassium channel. Mol Pharmacol. 1995 Jan;47(1):198-205.
3	Inhibition of hEAG1 and hERG1 potassium channels by clofilium and its tertiary analogue LY97241. Br J Pharmacol. 2003 Jan;138(1):161-71.