UCSF

ZINC01655706

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 34 No

Popular Name: Dequalinium chloride Dequalinium chloride

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CAS Numbers: 16022-70-1 , 2019-42-3 , 522-51-0 , 522-51-0, 6707-58-0 [dequ , 522-51-0, 6707-58-0 [dequalinium] , [522-51-0]

Other Names:

ium

1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) diacetate; 1,1'-(Decane-1,10-diyl)bis(4-amino-2-methylquinolinium) diacetate; 1,1'-Decamethylenebis(4-aminoquinaldinium acetate); C30H40N4.2C2H3O2; Decalinium acetate; Dequadin acetate; Dequalinium ac

1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) dichloride; 1,1'-Decamethylenebis(4-aminoquinaldinium chloride); 1,10-Decamethylene-bis(4-aminoquinaldinium chloride); Angils; BAQD 10; C30H40N4; Chlorure de dequalinium [INN-French]; Cloruro de decal

1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) dichloride; 1,1'-Decamethylenebis(4-aminoquinaldinium chloride); Decamethylenebis(4-aminoquinaldinium chloride); dequalinium dichloride

1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium); C30H40N4; Decamine; Dequalinium; Dequalinium Diacetate; Dequalinium Dichloride; Dynexan-MHP; LS-176573; Quinolinium, 1,1'-(1,10-decanediyl)bis(4-amino-2-methyl-; Solvidont

1,1'-(Decane-1,10-diyl)bis(4-amino-2-methylquinolinium) diiodide; 1,1'-Decamethylenebis(4-aminoquinaldinium iodide); C30H40N4.2I; Dequalinium Diiodide; Dequalinium iodide; EINECS 217-964-5; LS-139899; Quinaldinium, 1,1'-decamethylenebis(4-amino-, diiodide

1,1'-DECAMETHYLENEBIS(4-AMINOQUINALDINIUM CHLORIDE

1,1'-DECAMETHYLENEBIS(4-AMINOQUINALDINIUM CHLORIDE)

1,1'-Decamethylenebis(4-aminoquinaldinium iodide)

16022-70-1; D09802; Dequalinium salicylate (JAN)

522-51-0; D01575; Dequalinium chloride (JAN/INN); Nordman (TN)

522-51-0; Dequalinium dichloride hydrate; Prestwick_737

BAQD 10; GNF-Pf-5483

chlorure de dequalinium; cloruro de decalinio; dequalinii chloridum; dequalinium chloride

Dequadin

dequalinium

Dequalinium (Chloride)

Dequalinium Chloride (BAN

Dequalinium dichloride

Dequalinum chloride

FLUOMIZIN

GNF-PF-5483

INN

JAN

MFCD00063502

MFCD00191973

MI)

N/A

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 15.83 -56.47 4 4 2 60 456.678 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.77e-07 g/l DrugBank-experimental
therap antiinfectant MicroSource World Drugs
Therapy antiseptic SMDC Iconix
Target PKC Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.23 Binding ≤ 10μM
KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.25 Functional ≤ 10μM
KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.25 Functional ≤ 10μM
KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.25 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 316 0.27 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 140 0.28 Binding ≤ 1μM
KCNN1_HUMAN Q92952 Small Conductance Calcium-activated Potassium Channel Protein 1, Human 1700 0.24 Binding ≤ 10μM
KCNN2_HUMAN Q9H2S1 Small Conductance Calcium-activated Potassium Channel Protein 2, Human 1700 0.24 Binding ≤ 10μM
KCNN3_HUMAN Q9UGI6 Small Conductance Calcium-activated Potassium Channel Protein 3, Human 1300 0.24 Binding ≤ 10μM
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 140 0.28 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.1 0.41 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 490 0.26 Functional ≤ 10μM
KCNN1_RAT P70606 Small Conductance Calcium-activated Potassium Channel Protein 1, Rat 1000 0.25 Functional ≤ 10μM
KCNN2_RAT P70604 Small Conductance Calcium-activated Potassium Channel Protein 2, Rat 1000 0.25 Functional ≤ 10μM
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 1000 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ activated K+ channels

Analogs ( Draw Identity 99% 90% 80% 70% )