2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
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Identification
- Generic Name
- 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
- DrugBank Accession Number
- DB06985
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 392.3717
Monoisotopic: 392.134777099 - Chemical Formula
- C20H19F3N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Not Available
- 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 / N-phenylureas / Piperidinecarboxamides / Benzoic acids / Benzoyl derivatives / Vinylogous amides / Ureas / Azacyclic compounds / Carboxylic acids / Monocarboxylic acids and derivatives show 7 more
- Substituents
- 1-piperidinecarboxamide / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative show 20 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
- MEAQCLPMSVEOQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
- IUPAC Name
- 2-({4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}amino)benzoic acid
- SMILES
- OC(=O)C1=C(NC(=O)N2CCC(CC2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25138295
- PubChem Substance
- 99443456
- ChemSpider
- 25057503
- BindingDB
- 50019040
- ChEMBL
- CHEMBL1230001
- ZINC
- ZINC000044559762
- PDBe Ligand
- 2T1
- PDB Entries
- 3fmz / 6qba
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 0.0101 mg/mL ALOGPS logP 3.68 ALOGPS logP 4.78 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.41 m3·mol-1 Chemaxon Polarizability 36.99 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 + 0.8581 Blood Brain Barrier + 0.6065 Caco-2 permeable - 0.6069 P-glycoprotein substrate Substrate 0.6309 P-glycoprotein inhibitor I Non-inhibitor 0.5847 P-glycoprotein inhibitor II Non-inhibitor 0.6893 Renal organic cation transporter Non-inhibitor 0.7928 CYP450 2C9 substrate Non-substrate 0.7319 CYP450 2D6 substrate Non-substrate 0.7933 CYP450 3A4 substrate Non-substrate 0.6089 CYP450 1A2 substrate Non-inhibitor 0.7515 CYP450 2C9 inhibitor Non-inhibitor 0.7752 CYP450 2D6 inhibitor Non-inhibitor 0.9107 CYP450 2C19 inhibitor Non-inhibitor 0.5162 CYP450 3A4 inhibitor Non-inhibitor 0.7025 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7801 Ames test Non AMES toxic 0.6203 Carcinogenicity Non-carcinogens 0.9068 Biodegradation Not ready biodegradable 0.9905 Rat acute toxicity 2.6108 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.948 hERG inhibition (predictor II) Inhibitor 0.7959
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0009000000-1d9c033c00b83f339272 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0059000000-e1b383f6823b0d4105b1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0069000000-d68574156f96004c8cb0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-0957000000-2aeaaa27e6b9f57b76ac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fu-0395000000-9bab82325c063027ee8f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0hvl-2924000000-26b299b5d31a2c59e5d1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.63515 predictedDeepCCS 1.0 (2019) [M+H]+ 190.99315 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.81635 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsRetinol-binding protein 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Retinol transporter activity
- Specific Function
- Delivers retinol from the liver stores to the peripheral tissues. In plasma, the RBP-retinol complex interacts with transthyretin, this prevents its loss by filtration through the kidney glomeruli.
- Gene Name
- RBP4
- Uniprot ID
- P02753
- Uniprot Name
- Retinol-binding protein 4
- Molecular Weight
- 23009.8 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 21:18 / Updated at June 12, 2020 16:52