Figopitant

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Figopitant
Accession Number
DB12122
Type
Small Molecule
Groups
Investigational
Description

Figopitant is under investigation in clinical trial NCT02209714 (Safety, Tolerability and Pharmacodynamics After Oral Administration of BIIF 1149 BS in Healthy Male Volunteers).

Structure
Thumb
Synonyms
Not Available
External IDs
BIIF 1149 BS / BIIF-1149 BS
Categories
UNII
23X73B9O6Q
CAS number
502422-74-4
Weight
Average: 527.555
Monoisotopic: 527.237131608
Chemical Formula
C27H31F6N3O
InChI Key
HUTHJVYJUPXHDF-DEOSSOPVSA-N
InChI
InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1
IUPAC Name
(2S)-N-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
SMILES
CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H](N1CCN(CC2CC2)CC1)C1=CC=CC=C1

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
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

References

General References
Not Available
External Links
PubChem Compound
9914857
PubChem Substance
347828421
ChemSpider
8090506
ChEMBL
CHEMBL2104927

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers3

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 Solubility0.00397 mg/mLALOGPS
logP4.59ALOGPS
logP5.64ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)7.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.79 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity131.35 m3·mol-1ChemAxon
Polarizability51.38 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-piperazineacetamides
Alternative Parents
Trifluoromethylbenzenes / Phenylacetamides / Alpha amino acids and derivatives / N-alkylpiperazines / Aralkylamines / Tertiary carboxylic acid amides / Trialkylamines / Azacyclic compounds / Organofluorides / Organic oxides
show 3 more
Substituents
Alpha-amino acid or derivatives / Trifluoromethylbenzene / Phenylacetamide / N-piperazineacetamide / Aralkylamine / N-alkylpiperazine / Monocyclic benzene moiety / Benzenoid / Tertiary carboxylic acid amide / Amino acid or derivatives
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:23 / Updated on September 02, 2019 19:36