Identification
- Generic Name
- Azoxystrobin
- DrugBank Accession Number
- DB07401
- Background
Azoxystrobin is a methoxyacrylate analog and a strobilurin fungicide.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Azoxystrobin (DB07401)
- Weight
- Average: 403.3875
Monoisotopic: 403.116820669 - Chemical Formula
- C22H17N3O5
- Synonyms
- Not Available
- External IDs
- DNDI1511705
- ICI-A 5504
- ICIA-5504
- TCMDC-125883
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UCytochrome c1, heme protein, mitochondrial Not Available Humans UCytochrome b Not Available Humans UCytochrome b-c1 complex subunit 1, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 2, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 6, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 8 Not Available Humans UCytochrome b-c1 complex subunit Rieske, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 10 Not Available Humans UCytochrome b-c1 complex subunit 7 Not Available Humans UCytochrome b-c1 complex subunit 9 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenyl-beta-methoxyacrylates
- Direct Parent
- Phenyl-beta-methoxyacrylates
- Alternative Parents
- Diarylethers / Benzonitriles / Styrenes / Phenoxy compounds / Phenol ethers / Pyrimidines and pyrimidine derivatives / Vinylogous esters / Enoate esters / Heteroaromatic compounds / Methyl esters show 7 more
- Substituents
- Alpha,beta-unsaturated carboxylic ester / Aromatic heteromonocyclic compound / Azacycle / Benzonitrile / Carbonitrile / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diaryl ether / Enoate ester show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- nitrile, methyl ester, enoate ester, enol ether, aryloxypyrimidine, methoxyacrylate strobilurin antifungal agent (CHEBI:40909) / Strobilurin fungicides (C18558)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NYH7Y08IPM
- CAS number
- 131860-33-8
- InChI Key
- WFDXOXNFNRHQEC-GHRIWEEISA-N
- InChI
- InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
- IUPAC Name
- methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
- SMILES
- CO\C=C(\C(=O)OC)C1=C(OC2=NC=NC(OC3=CC=CC=C3C#N)=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C18558
- PubChem Compound
- 3034285
- PubChem Substance
- 99443872
- ChemSpider
- 2298772
- ChEBI
- 40909
- ChEMBL
- CHEMBL230001
- ZINC
- ZINC000013827839
- PDBe Ligand
- AZO
- Wikipedia
- Azoxystrobin
- PDB Entries
- 1sqb / 6nhg / 6nhh
Clinical Trials
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 0.00618 mg/mL ALOGPS logP 3.67 ALOGPS logP 4.22 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 1.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 103.56 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 108.74 m3·mol-1 Chemaxon Polarizability 39.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9513 Blood Brain Barrier + 0.754 Caco-2 permeable + 0.6004 P-glycoprotein substrate Non-substrate 0.6906 P-glycoprotein inhibitor I Non-inhibitor 0.5449 P-glycoprotein inhibitor II Non-inhibitor 0.9542 Renal organic cation transporter Non-inhibitor 0.8399 CYP450 2C9 substrate Non-substrate 0.7964 CYP450 2D6 substrate Non-substrate 0.8427 CYP450 3A4 substrate Substrate 0.5482 CYP450 1A2 substrate Inhibitor 0.828 CYP450 2C9 inhibitor Inhibitor 0.628 CYP450 2D6 inhibitor Non-inhibitor 0.9224 CYP450 2C19 inhibitor Inhibitor 0.7648 CYP450 3A4 inhibitor Non-inhibitor 0.7798 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7667 Ames test Non AMES toxic 0.6821 Carcinogenicity Non-carcinogens 0.9411 Biodegradation Ready biodegradable 0.5956 Rat acute toxicity 2.7776 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9866 hERG inhibition (predictor II) Non-inhibitor 0.9317
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.1128397 predictedDarkChem Lite v0.1.0 [M-H]- 212.4968397 predictedDarkChem Lite v0.1.0 [M-H]- 188.22084 predictedDeepCCS 1.0 (2019) [M+H]+ 197.2799922 predictedDarkChem Lite v0.1.0 [M+H]+ 211.1613397 predictedDarkChem Lite v0.1.0 [M+H]+ 190.57884 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.1589239 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.1687397 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.08339 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain.
- Gene Name
- CYC1
- Uniprot ID
- P08574
- Uniprot Name
- Cytochrome c1, heme protein, mitochondrial
- Molecular Weight
- 35421.61 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
- Gene Name
- MT-CYB
- Uniprot ID
- P00156
- Uniprot Name
- Cytochrome b
- Molecular Weight
- 42717.055 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRC1
- Uniprot ID
- P31930
- Uniprot Name
- Cytochrome b-c1 complex subunit 1, mitochondrial
- Molecular Weight
- 52645.305 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required fo...
- Gene Name
- UQCRC2
- Uniprot ID
- P22695
- Uniprot Name
- Cytochrome b-c1 complex subunit 2, mitochondrial
- Molecular Weight
- 48442.6 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRH
- Uniprot ID
- P07919
- Uniprot Name
- Cytochrome b-c1 complex subunit 6, mitochondrial
- Molecular Weight
- 10738.68 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytoc...
- Gene Name
- UQCRQ
- Uniprot ID
- O14949
- Uniprot Name
- Cytochrome b-c1 complex subunit 8
- Molecular Weight
- 9906.315 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis...
- Gene Name
- UQCRFS1
- Uniprot ID
- P47985
- Uniprot Name
- Cytochrome b-c1 complex subunit Rieske, mitochondrial
- Molecular Weight
- 29667.695 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain.This protein may be closely linked...
- Gene Name
- UQCR11
- Uniprot ID
- O14957
- Uniprot Name
- Cytochrome b-c1 complex subunit 10
- Molecular Weight
- 6569.655 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in red...
- Gene Name
- UQCRB
- Uniprot ID
- P14927
- Uniprot Name
- Cytochrome b-c1 complex subunit 7
- Molecular Weight
- 13530.34 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytoc...
- Gene Name
- UQCR10
- Uniprot ID
- Q9UDW1
- Uniprot Name
- Cytochrome b-c1 complex subunit 9
- Molecular Weight
- 7308.42 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 21:21 / Updated at June 12, 2020 16:52