(S)-econazole
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (S)-econazole
- DrugBank Accession Number
- DB07705
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 381.684
Monoisotopic: 380.024996233 - Chemical Formula
- C18H15Cl3N2O
- Synonyms
- (+)-Econazole
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 130 Not Available Mycobacterium tuberculosis ULanosterol 14-alpha demethylase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzylethers
- Direct Parent
- Benzylethers
- Alternative Parents
- Dichlorobenzenes / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,3-dichlorobenzene / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzylether / Chlorobenzene / Dialkyl ether / Ether
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 1-\{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl\}imidazole (CHEBI:82872)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E3VE9L071S
- CAS number
- 73094-37-8
- InChI Key
- LEZWWPYKPKIXLL-GOSISDBHSA-N
- 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/t18-/m1/s1
- IUPAC Name
- 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
- SMILES
- ClC1=CC=C(CO[C@H](CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
References
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00148 mg/mL ALOGPS logP 4.67 ALOGPS logP 5.35 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 6.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 27.05 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 98.26 m3·mol-1 Chemaxon Polarizability 37.54 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9735 Blood Brain Barrier + 0.9823 Caco-2 permeable + 0.6096 P-glycoprotein substrate Non-substrate 0.545 P-glycoprotein inhibitor I Non-inhibitor 0.7958 P-glycoprotein inhibitor II Inhibitor 0.8387 Renal organic cation transporter Inhibitor 0.6806 CYP450 2C9 substrate Non-substrate 0.8407 CYP450 2D6 substrate Non-substrate 0.9116 CYP450 3A4 substrate Non-substrate 0.7017 CYP450 1A2 substrate Inhibitor 0.9472 CYP450 2C9 inhibitor Inhibitor 0.939 CYP450 2D6 inhibitor Inhibitor 0.9413 CYP450 2C19 inhibitor Inhibitor 0.9591 CYP450 3A4 inhibitor Inhibitor 0.8861 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9961 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.853 Biodegradation Not ready biodegradable 0.9933 Rat acute toxicity 2.8478 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Inhibitor 0.8505
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-7931000000-49a90dd167b768683311 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0809000000-ef56e9754d834a47dba8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1209000000-175afff3b38cbbfd311f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-0947000000-d3dc8bef089f76ae7a41 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-7911000000-24fdf978e72732957d78 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9771000000-79308b14aee5b55b95d1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-a3f627576e054b4d7bd7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.5262 predictedDeepCCS 1.0 (2019) [M+H]+ 180.8842 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.79762 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytochrome P450 130
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- heme binding
- Gene Name
- cyp130
- Uniprot ID
- P9WPN5
- Uniprot Name
- Cytochrome P450 130
- Molecular Weight
- 44580.16 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsLanosterol 14-alpha demethylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sterol 14alpha-demethylase that plays a critical role in the cholesterol biosynthesis pathway, being cholesterol the major sterol component in mammalian membranes as well as a precursor for bile acid and steroid hormone synthesis (PubMed:20149798, PubMed:8619637, PubMed:9559662). Cytochrome P450 monooxygenase that catalyzes the three-step oxidative removal of the 14alpha-methyl group (C-32) of sterols such as lanosterol (lanosta-8,24-dien-3beta-ol) and 24,25-dihydrolanosterol (DHL) in the form of formate, and converts the sterols to 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol and 4,4-dimethyl-8,14-cholestadien-3beta-ol, respectively, which are intermediates of cholesterol biosynthesis (PubMed:20149798, PubMed:8619637, PubMed:9559662). Can also demethylate substrates not intrinsic to mammals, such as eburicol (24-methylene-24,25-dihydrolanosterol), but at a lower rate than DHL (PubMed:9559662)
- Specific Function
- heme binding
- Gene Name
- CYP51A1
- Uniprot ID
- Q16850
- Uniprot Name
- Lanosterol 14-alpha demethylase
- Molecular Weight
- 57277.81 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52