DEQUALINIUM SALICYLATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C30H40N4.2C7H5O3
Molecular Weight	730.891
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC1=CC=CC=C1C([O-])=O.OC2=CC=CC=C2C([O-])=O.CC3=CC(N)=C4C=CC=CC4=[N+]3CCCCCCCCCC[N+]5=C6C=CC=CC6=C(N)C=C5C

InChI

InChIKey=KJKANYXQJTTYMC-UHFFFAOYSA-N

InChI=1S/C30H38N4.2C7H6O3/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;2*8-6-4-2-1-3-5(6)7(9)10/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1-4,8H,(H,9,10)

HIDE SMILES / InChI

Molecular Formula	C30H38N4
Molecular Weight	454.6495
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C7H6O3
Molecular Weight	138.1207
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/6068631
Curator's Comment: description was created based on several sources, including https://www.drugs.com/uk/fluomizin-10-mg-vaginal-tablets-leaflet.html | https://www.drugs.com/pro/salicylic-acid.html

Dequalinium salicylate is a bisquanternary quinolinium antiseptic which kills many gram-positive and gram-negative bacteria. Dequalinium Salicylate have antibacterial (mediated by Dequalinium action) and anti-inflammatory activities (mediated by Salicylic acid action). Dequalinium has an antiseptic effect against a wide range of bacteria, yeasts, and some fungi and viruses. It kills the micro-organisms associated with various mild infections of the mouth and throat. Salicylic acid have direct anti-inflammatory activity mediated by inhibition of both types of cyclo-oxygenases (COX-1 and COX-2) to decrease the formation of precursors of prostaglandins and thromboxanes from arachidonic acid.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Protein kinase C beta 21 Target ID: CHEMBL3045 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9442087	Inhibitor 8297	14.0 µM [IC50]
Protein kinase C alpha 20 Target ID: CHEMBL299 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9442087	Inhibitor 8297	11.5 µM [Ki]
Cyclooxygenase-1 127 Target ID: CHEMBL221 Sources: https://www.ncbi.nlm.nih.gov/pubmed/5284360	Inhibitor 8297
High mobility group protein B1 13 Target ID: CHEMBL2311236 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26101955	Inhibitor 8297	1.48 nM [Kd]
Cyclooxygenase-2 196 Target ID: CHEMBL230 Sources: https://www.ncbi.nlm.nih.gov/pubmed/5284360	Inhibitor 8297

Conditions

Condition	Modality	Targets	Highest Phase	Product
Acne 98 Sources: https://worldwide.espacenet.com/publicationDetails/biblio?DB=EPODOC&II=0&ND=3&adjacent=true&locale=en_EP&FT=D&date=20100616&CC=GB&NR=2466110A&KC=A	Primary		Basic research	Unknown Approved Use Unknown

PubMed

Title	Date	PubMed
[Studies on antifungal substances. VII. Studies on the solubility of various dequalinium salts. (1). Solubility of dequalinium salicylate, chloride in water-proplene glycol-ethanol systems].	1967 Jan	6068631

Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Topical

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:01:56 UTC 2023` Edited by `admin` on `Fri Dec 15 19:01:56 UTC 2023`
Record UNII	65A568ZIJ4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DEQUALINIUM SALICYLATE

Common Name

English

DEQUALINIUM SALYCILATE [JAN]

Common Name

English

SALICYLIC ACID, ION(1-), 1,1'-DECAMETHYLENEBIS(4-AMINOQUINALDINIUM)

Common Name

English

QUINOLINIUM, 1,1'-(1,10-DECANEDIYL)BIS(4-AMINO-2-METHYL-, 2-HYDROXYBENZOATE (1:2)

Common Name

English

Dequalinium salicylate [WHO-DD]

Common Name

English

DEQUALINIUM SALYCILATE

Common Name

English

Code System Code Type Description

ECHA (EC/EINECS)

240-157-4