NAV

Orvepitant

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

Identification

Generic Name
Orvepitant
DrugBank Accession Number
DB12427
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 628.636
Monoisotopic: 628.264823524
Chemical Formula
C31H35F7N4O2
Synonyms
  • Orvepitant
External IDs
  • GW-823296X
  • GW823296X
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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.
DrugInteraction
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interactions in your software
1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when Orvepitant is combined with 1,2-Benzodiazepine.
AcenocoumarolThe risk or severity of adverse effects can be increased when Orvepitant is combined with Acenocoumarol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Orvepitant.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Orvepitant.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Orvepitant.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,4-diazinane / 1-piperidinecarboxamide / 2-pyrrolidone / 4-aminopiperidine / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IIU6V0W3JD
CAS number
579475-18-6
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[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN2[C@@H](CCC2=O)C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

References

General References
Not Available
PubChem Compound
9852175
PubChem Substance
347828670
ChemSpider
8027888
BindingDB
50442585
ChEMBL
CHEMBL2105667
ZINC
ZINC000056898864
Wikipedia
Orvepitant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPost Traumatic Stress Disorder (PTSD)1
2TerminatedTreatmentDepressive Disorder1
2TerminatedTreatmentMajor Depressive Disorder (MDD)1
2WithdrawnTreatmentAtopic Dermatitis / Pruritus1
1CompletedOtherHealthy Volunteers (HV)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/MSsplash10-004i-0001009000-2a3ee0ce2de7bc239e83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0001009000-7ccb2e952a7c02089754
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0042009000-daf6e347210563f9a345
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0205039000-b626b60a2192dc03bc5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc3-0479222000-75f84b77618408ff3822
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0395132000-d30338a228d90b580a8f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-227.41283
predicted
DeepCCS 1.0 (2019)
[M+H]+229.30824
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.95134
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:21 / Updated at February 21, 2021 18:53