Figopitant
Star0
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
- Weight
- Average: 527.555
Monoisotopic: 527.237131608 - Chemical Formula
- C27H31F6N3O
- Synonyms
- Figopitant
- External IDs
- BIIF 1149 BS
- BIIF-1149 BS
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9914857
- PubChem Substance
- 347828421
- ChemSpider
- 8090506
- ChEMBL
- CHEMBL2104927
- ZINC
- ZINC000034026954
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Healthy 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
Property Value Source Water Solubility 0.00397 mg/mL ALOGPS logP 4.59 ALOGPS logP 5.64 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 7.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.79 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 131.35 m3·mol-1 Chemaxon Polarizability 51.38 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.5989 predictedDeepCCS 1.0 (2019) [M+H]+ 206.99446 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.907 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:23 / Updated at February 21, 2021 18:53