Identification
- Generic Name
- 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
- DrugBank Accession Number
- DB08385
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid (DB08385)
- Weight
- Average: 270.3263
Monoisotopic: 270.13682783 - Chemical Formula
- C16H18N2O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Piperidinecarboxylic acids / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Organic carbonic acids and derivatives / Carbamic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QUAGUFNCKDDJFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
- IUPAC Name
- 4-[(quinolin-3-yl)methyl]piperidine-1-carboxylic acid
- SMILES
- OC(=O)N1CCC(CC2=CN=C3C=CC=CC3=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24892821
- PubChem Substance
- 99444856
- ChemSpider
- 25057738
- ZINC
- ZINC000038995984
- PDBe Ligand
- PF7
- PDB Entries
- 2vya
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 0.0886 mg/mL ALOGPS logP 2.33 ALOGPS logP 1.79 ChemAxon logS -3.5 ALOGPS pKa (Strongest Acidic) 4.06 ChemAxon pKa (Strongest Basic) 4.92 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 53.43 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 76.42 m3·mol-1 ChemAxon Polarizability 29.34 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 + 0.9851 Blood Brain Barrier + 0.9476 Caco-2 permeable - 0.647 P-glycoprotein substrate Substrate 0.523 P-glycoprotein inhibitor I Inhibitor 0.601 P-glycoprotein inhibitor II Non-inhibitor 0.5065 Renal organic cation transporter Inhibitor 0.5238 CYP450 2C9 substrate Non-substrate 0.8023 CYP450 2D6 substrate Non-substrate 0.5 CYP450 3A4 substrate Non-substrate 0.5858 CYP450 1A2 substrate Non-inhibitor 0.893 CYP450 2C9 inhibitor Non-inhibitor 0.7703 CYP450 2D6 inhibitor Non-inhibitor 0.8916 CYP450 2C19 inhibitor Non-inhibitor 0.883 CYP450 3A4 inhibitor Non-inhibitor 0.8337 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8246 Ames test Non AMES toxic 0.6725 Carcinogenicity Non-carcinogens 0.9689 Biodegradation Not ready biodegradable 0.9796 Rat acute toxicity 2.6517 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7384 hERG inhibition (predictor II) Non-inhibitor 0.5941
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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