NAV

Figopitant

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

Identification

Generic Name
Figopitant
DrugBank Accession Number
DB12122
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 527.555
Monoisotopic: 527.237131608
Chemical Formula
C27H31F6N3O
Synonyms
  • Figopitant
External IDs
  • BIIF 1149 BS
  • BIIF-1149 BS
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Chemical TaxonomyProvided by Classyfire
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
Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
23X73B9O6Q
CAS number
502422-74-4
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

References

General References
Not Available
PubChem Compound
9914857
PubChem Substance
347828421
ChemSpider
8090506
ChEMBL
CHEMBL2104927
ZINC
ZINC000034026954

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)3

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/MSsplash10-004i-0030090000-4d4fb9d1536328262270
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adl-0091050000-13b98d51d10cefc61cbb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0080090000-47baaf906c6a26bc0981
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0190030000-1ddd52c0c684ed20e1c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bc-2490000000-9f2e3c8ab8337d21a7fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0980000000-fac6c7661491c12848c8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.5989
predicted
DeepCCS 1.0 (2019)
[M+H]+206.99446
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.907
predicted
DeepCCS 1.0 (2019)

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