Orvepitant

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

Identification

Name
Orvepitant
Accession Number
DB12427
Type
Small Molecule
Groups
Investigational
Description

Orvepitant has been used in trials studying the treatment of Depressive Disorder, Depressive Disorder, Major, Post-Traumatic Stress Disorder, and Posttraumatic Stress Disorder (PTSD).

Structure
Thumb
Synonyms
Not Available
External IDs
GW-823296X / GW823296X
Categories
UNII
IIU6V0W3JD
CAS number
579475-18-6
Weight
Average: 628.636
Monoisotopic: 628.264823524
Chemical Formula
C31H35F7N4O2
InChI Key
XWNBGDJPEXZSQM-VZOBGQTKSA-N
InChI
InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
IUPAC Name
(2R,4S)-4-[(8aS)-6-oxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILES
C[[email protected]@H](N(C)C(=O)N1CC[[email protected]@H](C[[email protected]@H]1C1=CC=C(F)C=C1C)N1CCN2[[email protected]@H](CCC2=O)C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

Pharmacology

Indication
Not Available
Structured Indications
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
DrugInteractionDrug group
VemurafenibThe risk or severity of QTc prolongation can be increased when Vemurafenib is combined with Orvepitant.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9852175
PubChem Substance
347828670
ChemSpider
8027888
BindingDB
50442585
ChEMBL
CHEMBL2105667

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDepressive Disorders / Healthy Volunteers2
2CompletedTreatmentPost-Traumatic Stress Disorder (PTSD) / Posttraumatic Stress Disorder (PTSD)1
2TerminatedTreatmentDepressive Disorders1
2TerminatedTreatmentMajor Depressive Disorder (MDD)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 Solubility0.00439 mg/mLALOGPS
logP4.65ALOGPS
logP5.26ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.1 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.59 m3·mol-1ChemAxon
Polarizability58.9 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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Trifluoromethylbenzenes / Piperidinecarboxamides / Aminopiperidines / Aralkylamines / Toluenes / Fluorobenzenes / N-alkylpiperazines / Aryl fluorides / Pyrrolidine-2-ones / N-alkylpyrrolidines
show 12 more
Substituents
Phenylpiperidine / Trifluoromethylbenzene / 1-piperidinecarboxamide / Piperidinecarboxamide / 4-aminopiperidine / Toluene / Fluorobenzene / Aralkylamine / Halobenzene / N-alkylpiperazine
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:21 / Updated on December 01, 2017 16:30