Tradipitant

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Tradipitant
Accession Number
DB12580
Type
Small Molecule
Groups
Investigational
Description

Tradipitant has been used in trials studying the treatment and prevention of Eczema, Pruritus, Gastroparesis, Chronic Pruritus, and Atopic Dermatitis, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
LY-686017 / LY686017 / VLY-686
Categories
Not Available
UNII
NY0COC51FI
CAS number
622370-35-8
Weight
Average: 587.91
Monoisotopic: 587.0947568
Chemical Formula
C28H16ClF6N5O
InChI Key
CAVRKWRKTNINFF-UHFFFAOYSA-N
InChI
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
IUPAC Name
2-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl)-3-(2-chlorobenzoyl)pyridine
SMILES
FC(F)(F)C1=CC(=CC(CN2N=NC(=C2C2=CC=NC=C2)C2=NC=CC=C2C(=O)C2=CC=CC=C2Cl)=C1)C(F)(F)F

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9916461
PubChem Substance
347828802
ChemSpider
8092108
ChEMBL
CHEMBL3544984
Wikipedia
Tradipitant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedPreventionPruritus1
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentAlcohol Dependence2
2CompletedTreatmentAtopic Dermatitis (AD) / Chronic Pruritus / Dermatitis, Eczematous1
2CompletedTreatmentSocial Phobia1
2CompletedTreatmentTreatment-resistant Pruritus Associated With Atopic Dermatitis1
2RecruitingTreatmentGastroparesis1
2RecruitingTreatmentMotion Sickness1
3RecruitingTreatmentAtopic Dermatitis (AD)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
PropertyValueSource
Water Solubility0.000824 mg/mLALOGPS
logP5.03ALOGPS
logP7.11ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)4.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area73.56 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity150.35 m3·mol-1ChemAxon
Polarizability49.08 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Pyridyl-1,2,3-triazoles / Trifluoromethylbenzenes / Pyridinecarboxylic acids and derivatives / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Vinylogous halides / Triazoles / Azacyclic compounds
show 6 more
Substituents
Aryl-phenylketone / Pyridyltriazole / Pyridyl-1,2,3-triazole / Trifluoromethylbenzene / Pyridine carboxylic acid or derivatives / Benzoyl / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:00 / Updated on June 04, 2019 07:40