Letrazuril
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Letrazuril
- DrugBank Accession Number
- DB12663
- Background
Letrazuril has been used in trials studying the treatment of HIV Infections and Cryptosporidiosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 391.18
Monoisotopic: 390.0086591 - Chemical Formula
- C17H9Cl2FN4O2
- Synonyms
- Letrazuril
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylacetonitriles
- Direct Parent
- Diphenylacetonitriles
- Alternative Parents
- Diphenylmethanes / Dichlorobenzenes / Fluorobenzenes / 1,2,4-triazines / Aryl chlorides / Aryl fluorides / Heteroaromatic compounds / Lactams / Azacyclic compounds / Nitriles show 6 more
- Substituents
- 1,2,4-triazine / 1,3-dichlorobenzene / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Carbonitrile / Chlorobenzene / Diphenylacetonitrile show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U8736VCB22
- CAS number
- 103337-74-2
- InChI Key
- XQKYUBTUOHHNDV-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)
- IUPAC Name
- 2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
- SMILES
- FC1=CC=C(C=C1)C(C#N)C1=C(Cl)C=C(C=C1Cl)N1N=CC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 59745
- PubChem Substance
- 347828867
- ChemSpider
- 53894
- ChEMBL
- CHEMBL2104819
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Cryptosporidiosis infection / Human Immunodeficiency Virus (HIV) Infections 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00276 mg/mL ALOGPS logP 3.27 ALOGPS logP 3.77 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 6.5 Chemaxon pKa (Strongest Basic) -9.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.48 m3·mol-1 Chemaxon Polarizability 34.96 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 No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-0119000000-8eba1dfa3ef7be4aa6f8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-e0bef158f73194c45fd4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-739632aefc842580ac2b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-93e3935437c0c1fd4621 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-3049000000-be4f199b902da16b6229 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-044l-1059000000-9b109c12bbc10d7bd8af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9040000000-5ef1f5595b681293586c 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]- 184.86191 predictedDeepCCS 1.0 (2019) [M+H]+ 187.27469 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.54681 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:31 / Updated at February 21, 2021 18:53