Mavatrep
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Mavatrep
- DrugBank Accession Number
- DB12875
- Background
Mavatrep has been used in trials studying the treatment of Osteoarthritis, Knee.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 422.451
Monoisotopic: 422.160597793 - Chemical Formula
- C25H21F3N2O
- Synonyms
- Mavatrep
- External IDs
- JNJ-39439335
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Phenylpropanes / Benzimidazoles / Styrenes / Tertiary alcohols / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives show 2 more
- Substituents
- Alcohol / Alkyl fluoride / Alkyl halide / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- F197218T99
- CAS number
- 956274-94-5
- InChI Key
- ORDHXXHTBUZRCN-NTEUORMPSA-N
- InChI
- InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
- IUPAC Name
- 2-(2-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,3-benzodiazol-6-yl}phenyl)propan-2-ol
- SMILES
- CC(C)(O)C1=CC=CC=C1C1=CC=C2N=C(NC2=C1)\C=C\C1=CC=C(C=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17751090
- PubChem Substance
- 347829031
- ChemSpider
- 29271895
- BindingDB
- 50086717
- ChEMBL
- CHEMBL2364618
- ZINC
- ZINC000043175494
- Wikipedia
- Mavatrep
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Not Available Healthy Volunteers (HV) 1 1 Completed Treatment Healthy Volunteers (HV) 1 1 Completed Treatment Osteoarthritis of the Knee 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 0.000351 mg/mL ALOGPS logP 5.98 ALOGPS logP 6.28 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 11.49 Chemaxon pKa (Strongest Basic) 5.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 48.91 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.81 m3·mol-1 Chemaxon Polarizability 44.48 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-2d2937a2c553cab5131d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0003900000-0a0bf4d143cf8461fafd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2009100000-3592ed9f1bf817f21c92 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0002900000-1492fcc2c92f1c0c98c4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0np0-0029100000-f2db17b31521a1a71b28 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0019100000-aaf26996bc665fac3c56 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]- 190.62724 predictedDeepCCS 1.0 (2019) [M+H]+ 193.0228 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.93532 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:57 / Updated at February 21, 2021 18:54