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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.