Identification
- Generic Name
- 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
- DrugBank Accession Number
- DB08400
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid (DB08400)
- Weight
- Average: 380.361
Monoisotopic: 380.134777099 - Chemical Formula
- C19H19F3N2O3
- Synonyms
- Not Available
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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Not Available
- Mechanism of action
Target Actions Organism UFatty-acid amide hydrolase 1 Not Available Humans - 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Benzylpiperidines
- Direct Parent
- 4-benzylpiperidines
- Alternative Parents
- Diarylethers / Piperidinecarboxylic acids / Phenol ethers / Phenoxy compounds / Pyridines and derivatives / Heteroaromatic compounds / Organic carbonic acids and derivatives / Carbamic acids / Azacyclic compounds / Organopnictogen compounds show 6 more
- Substituents
- 4-benzylpiperidine / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KUEKMTNOUPAOBS-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
- IUPAC Name
- 4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid
- SMILES
- OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25243828
- PubChem Substance
- 99444871
- ChemSpider
- 25058850
- ZINC
- ZINC000038996622
- PDBe Ligand
- PIX
- PDB Entries
- 2wap / 3lj6
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0132 mg/mL ALOGPS logP 4.07 ALOGPS logP 4.36 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) 0.79 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.66 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 92.87 m3·mol-1 Chemaxon Polarizability 35.1 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9781 Blood Brain Barrier + 0.9441 Caco-2 permeable - 0.5559 P-glycoprotein substrate Substrate 0.5632 P-glycoprotein inhibitor I Inhibitor 0.6933 P-glycoprotein inhibitor II Inhibitor 0.7515 Renal organic cation transporter Inhibitor 0.5179 CYP450 2C9 substrate Non-substrate 0.8027 CYP450 2D6 substrate Non-substrate 0.6871 CYP450 3A4 substrate Substrate 0.5315 CYP450 1A2 substrate Non-inhibitor 0.7629 CYP450 2C9 inhibitor Inhibitor 0.5835 CYP450 2D6 inhibitor Non-inhibitor 0.9322 CYP450 2C19 inhibitor Non-inhibitor 0.5318 CYP450 3A4 inhibitor Inhibitor 0.6708 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6711 Ames test Non AMES toxic 0.7425 Carcinogenicity Non-carcinogens 0.949 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.8242 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9533 hERG inhibition (predictor II) Inhibitor 0.7512
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Fatty acid amide hydrolase activity
- Specific Function
- Degrades bioactive fatty acid amides like oleamide, the endogenous cannabinoid, anandamide and myristic amide to their corresponding acids, thereby serving to terminate the signaling functions of t...
- Gene Name
- FAAH
- Uniprot ID
- O00519
- Uniprot Name
- Fatty-acid amide hydrolase 1
- Molecular Weight
- 63065.28 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52