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]
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) 13
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
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
CHEMBL9484
CAS Number
68379-02-2
TTD ID
D02QJW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.