NAV

Tradipitant

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

Identification

Generic Name
Tradipitant
DrugBank Accession Number
DB12580
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 587.91
Monoisotopic: 587.0947568
Chemical Formula
C28H16ClF6N5O
Synonyms
  • Tradipitant
External IDs
  • LY-686017
  • LY686017
  • VLY-686
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,2,3-triazole / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryl-phenylketone / Azacycle / Azole / Benzenoid
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NY0COC51FI
CAS number
622370-35-8
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

References

General References
Not Available
PubChem Compound
9916461
PubChem Substance
347828802
ChemSpider
8092108
ChEMBL
CHEMBL3544984
ZINC
ZINC000043194077
Wikipedia
Tradipitant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAtopic Dermatitis2
3CompletedTreatmentMotion Sickness1
3RecruitingTreatmentDiabetic Gastroparesis / Gastroparesis / Idiopathic Gastroparesis1
3RecruitingTreatmentMotion Sickness2
3Unknown StatusTreatmentCoronavirus Disease 2019 (COVID‑19) / Infections, Coronavirus1

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/MSsplash10-000i-0000090000-ed41ec8bfed645b6a78e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-d42566e4c1f2c9ee1236
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000090000-d46b14f45fd0d7b1a29d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-0000930000-691f0a3794695f53c028
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000190000-24fd0c97d7a0c6ebf396
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fsj-3366490000-274a2b46d9108df3a04e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.5731
predicted
DeepCCS 1.0 (2019)
[M+H]+211.77635
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.66792
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:00 / Updated at February 21, 2021 18:53