Details of the Drug

General Information of Drug (ID: DMXM19W)

Drug Name
dequalinium
Synonyms
dequalinium; Dequadin; 6707-58-0; UNII-E7QC7V26B8; Dequavagyn; Decamine; Labosept; Sorot; GNF-Pf-5483; E7QC7V26B8; CHEBI:41872; Polycidine; Dequavet; Dekadin; Rumilet; Dekamin; Sentril; Sanoral; Oralgol; Ivazil; Dequadin chloride; Dequalin chloride; C30H40N4; DEQ; 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium); Solvidont; Quinolinium, 1,1'-(1,10-decanediyl)bis(4-amino-2-methyl-; 1-[10-(4-amino-2-methylquinolyl)decyl]-2-methyl-4-quinolylamine; CHEMBL121663
Indication
Disease Entry ICD 11 Status REF
Myelopathy 8B42 Clinical trial [1]
Affected Organisms
Trichomonas vaginalis, Giardia duodenalis, and Entamoeba histolyticaBacteria and protozoaCandida albicans and other yeastsBacteroidesPeptostreptococcus
ATC Code
D08AH01: dequalinium
D08AH: Quinoline derivatives
D08A: ANTISEPTICS AND DISINFECTANTS
D08: ANTISEPTICS AND DISINFECTANTS
D: DERMATOLOGICALS
G01AC05: dequalinium
G01AC: Quinoline derivatives
G01A: ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G: GENITO URINARY SYSTEM AND SEX HORMONES
R02AA02: dequalinium
R02AA: Antiseptics
R02A: THROAT PREPARATIONS
R02: THROAT PREPARATIONS
R: RESPIRATORY SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 456.7
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C30H40N4+2
IUPAC Name
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
Canonical SMILES
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
InChI
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKey
PCSWXVJAIHCTMO-UHFFFAOYSA-P
Cross-matching ID
PubChem CID
2993
ChEBI ID
CHEBI:41872
CAS Number
6707-58-0
UNII
E7QC7V26B8
DrugBank ID
DB04209
TTD ID
D0I2FI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcium-activated potassium channel KCa2.1 (KCNN1) TT9R6BE KCNN1_HUMAN Blocker (channel blocker) [2]
Calcium-activated potassium channel KCa2.2 (KCNN2) TT2T5M0 KCNN2_HUMAN Blocker (channel blocker) [3]
Calcium-activated potassium channel KCa2.3 (KCNN3) TT9JH25 KCNN3_HUMAN Blocker (channel blocker) [1]
Cyclic nucleotide-gated channel alpha-1 (CNGA1) TTHIQMC CNGA1_HUMAN Blocker (channel blocker) [4]
Cyclic nucleotide-gated channel alpha-2 (CNGA2) TT8SJGB CNGA2_HUMAN Blocker (channel blocker) [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Myelopathy
ICD Disease Classification 8B42
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calcium-activated potassium channel KCa2.2 (KCNN2) DTT KCNN2 5.17E-02 1.41E-02 0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacological characterisation of the human small conductance calcium-activated potassium channel hSK3 reveals sensitivity to tricyclic antidepressants and antipsychotic phenothiazines. Neuropharmacology. 2001 May;40(6):772-83.
2 Pharmacological characterization of small-conductance Ca(2+)-activated K(+) channels stably expressed in HEK 293 cells. Br J Pharmacol. 2000 Mar;129(5):991-9.
3 Block of rat brain recombinant SK channels by tricyclic antidepressants and related compounds. Eur J Pharmacol. 2000 Jul 28;401(1):1-7.
4 Dequalinium: a novel, high-affinity blocker of CNGA1 channels. J Gen Physiol. 2003 Jan;121(1):37-47.
5 State-dependent block of CNG channels by dequalinium. J Gen Physiol. 2004 Mar;123(3):295-304.