econazole   

GtoPdb Ligand ID: 2446

Synonyms: R-14827 | Spectazole®
econazole is an approved drug (FDA (1982))
Compound class: Synthetic organic
Comment: Econazole topical is an antifungal agent. The preparation of econazole specified by the INN document is a racemic mixture of an (R)- and an (S)- isomer. The structure shown here does not specify stereochemistry and represents the mixture.
Marketed formulations may contain econazole nitrate (PubChem CID 68589).
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 27.05
Molecular weight 380.02
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1
Isomeric SMILES Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1
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
InChI Key LEZWWPYKPKIXLL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1982))
IUPAC Name
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
International Nonproprietary Names
INN number INN
3189 econazole
Synonyms
R-14827 | Spectazole®
Comments
Econazole topical is an antifungal agent. The preparation of econazole specified by the INN document is a racemic mixture of an (R)- and an (S)- isomer. The structure shown here does not specify stereochemistry and represents the mixture.
Marketed formulations may contain econazole nitrate (PubChem CID 68589).
Database Links
BindingDB Ligand 50134038
CAS Registry No. 27220-47-9
ChEBI CHEBI:4754
ChEMBL Ligand CHEMBL808
DrugBank Ligand DB01127
DrugCentral Ligand 983
GtoPdb PubChem SID 135650220
PubChem CID 3198
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Search UniChem for chemical match using the InChIKey LEZWWPYKPKIXLL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LEZWWPYKPKIXLL
Wikipedia Econazole