Mavatrep

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
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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
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
PubChem Compound
17751090
PubChem Substance
347829031
ChemSpider
29271895
BindingDB
50086717
ChEMBL
CHEMBL2364618
ZINC
ZINC000043175494
Wikipedia
Mavatrep

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers (HV)1
1CompletedTreatmentHealthy Volunteers (HV)1
1CompletedTreatmentOsteoarthritis of the Knee1

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
PropertyValueSource
Water Solubility0.000351 mg/mLALOGPS
logP5.98ALOGPS
logP6.28Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)11.49Chemaxon
pKa (Strongest Basic)5.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area48.91 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.81 m3·mol-1Chemaxon
Polarizability44.48 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-2d2937a2c553cab5131d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0003900000-0a0bf4d143cf8461fafd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2009100000-3592ed9f1bf817f21c92
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0002900000-1492fcc2c92f1c0c98c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0np0-0029100000-f2db17b31521a1a71b28
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019100000-aaf26996bc665fac3c56
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.62724
predicted
DeepCCS 1.0 (2019)
[M+H]+193.0228
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.93532
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:57 / Updated at February 21, 2021 18:54