Identification
- Generic Name
- Thiacloprid
- DrugBank Accession Number
- DB08620
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Thiacloprid (DB08620)
- Weight
- Average: 252.723
Monoisotopic: 252.023644705 - Chemical Formula
- C10H9ClN4S
- Synonyms
- (Z)-thiacloprid
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCHRNA7-FAM7A fusion protein 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.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 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Halopyridines
- Direct Parent
- 2-halopyridines
- Alternative Parents
- Aryl chlorides / Thiazolidines / Heteroaromatic compounds / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Imines show 1 more
- Substituents
- 2-halopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carboximidamide / Heteroaromatic compound / Hydrocarbon derivative / Imine / Isothiourea show 8 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiacloprid (CHEBI:39176) / Neonicotinoid insecticides (C18512)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DSV3A944A4
- CAS number
- 111988-49-9
- InChI Key
- HOKKPVIRMVDYPB-UVTDQMKNSA-N
- InChI
- InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
- IUPAC Name
- {[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile
- SMILES
- ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C18512
- PubChem Compound
- 115224
- PubChem Substance
- 99445091
- ChemSpider
- 103099
- BindingDB
- 50251868
- ChEBI
- 39176
- ChEMBL
- CHEMBL451432
- ZINC
- ZINC000013828082
- PDBe Ligand
- TH4
- Wikipedia
- Thiacloprid
- PDB Entries
- 3c84 / 3wtj / 3wtk
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 0.458 mg/mL ALOGPS logP 1.91 ALOGPS logP 2.06 ChemAxon logS -2.7 ALOGPS pKa (Strongest Basic) 1.62 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 52.28 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 67.05 m3·mol-1 ChemAxon Polarizability 24.48 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8355 Blood Brain Barrier + 0.8358 Caco-2 permeable + 0.5388 P-glycoprotein substrate Non-substrate 0.6565 P-glycoprotein inhibitor I Non-inhibitor 0.6231 P-glycoprotein inhibitor II Inhibitor 0.7706 Renal organic cation transporter Inhibitor 0.808 CYP450 2C9 substrate Non-substrate 0.7964 CYP450 2D6 substrate Non-substrate 0.7781 CYP450 3A4 substrate Non-substrate 0.6078 CYP450 1A2 substrate Inhibitor 0.8365 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.5613 CYP450 2C19 inhibitor Inhibitor 0.7516 CYP450 3A4 inhibitor Non-inhibitor 0.6929 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8889 Ames test Non AMES toxic 0.5768 Carcinogenicity Non-carcinogens 0.9462 Biodegradation Not ready biodegradable 0.9973 Rat acute toxicity 2.7239 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6535 hERG inhibition (predictor II) Non-inhibitor 0.645
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Extracellular ligand-gated ion channel activity
- Specific Function
- Not Available
- Gene Name
- CHRFAM7A
- Uniprot ID
- Q494W8
- Uniprot Name
- CHRNA7-FAM7A fusion protein
- Molecular Weight
- 46217.335 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 21:33 / Updated at June 12, 2020 16:52