General Information of the Compound
Compound ID
CP0057530
Compound Name
ECONAZOLE
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Synonyms
1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole
1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
Econazole
Econazole (USAN/INN)
Ecostatin
Ecostatin (TN)
Ecostatin Vaginal Ovules
Ecostatin cream
Gyno-Pevaryl 150
Gyno-pevaryl
Palavale
Pevaryl
Pevaryl (TN)
SQ 13050
Spectazole (TN)
Spectazole cream
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Structure
Formula
C18H15Cl3N2O
Molecular Weight
381.69
Canonical SMILES
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
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InChI
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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InChIKey
LEZWWPYKPKIXLL-UHFFFAOYSA-N
CAS
27220-47-9
Physicochemical Property
logP
5.8014
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
27.05
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3198
SID: 14829428
ChEMBL ID
CHEMBL808
DrugBank ID
DB01127
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13677 nM
   TI
   LI
   LO
   TS
Protein ID: PT06229, Calcium release-activated calcium channel protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  2
1
IC50 = 17000 nM
   TI
   LI
   LO
   TS
2
IC50 = 94000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01002, Cytochrome P450 1A2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 300 nM
   TI
   LI
   LO
   TS
Protein ID: PT01049, Cytochrome P450 2C19
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
Protein ID: PT00905, Cytochrome P450 2C9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS
Protein ID: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 400 nM
   TI
   LI
   LO
   TS
Protein ID: PT00986, Cytochrome P450 3A4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 430 nM
2 IC50 = 430.53 nM
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 8414.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT03388, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 11200 nM
   TI
   LI
   LO
   TS
Protein ID: PT06300, Indoleamine 2,3-dioxygenase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 7600 nM
   TI
   LI
   LO
   TS
Protein ID: PT04908, Transient receptor potential cation channel subfamily M member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 3000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 3000 nM
Clinical Information about the Compound
Drug 1 ( Econazole )
Drug Name Econazole
Company Merz Pharmaceuticals Llc
Indication
Tinea versicolor
Approved
Cutaneous candidiasis
Approved
Tinea corporis
Approved
Tinea cruris
Approved
Tinea pedis
Approved
Target(s)
Candida Cytochrome P450 51 (Candi ERG11)
Inhibitor