Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
- DrugBank Accession Number
- DB07306
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE (DB07306)
- Weight
- Average: 283.754
Monoisotopic: 283.108754542 - Chemical Formula
- C13H18ClN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible 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. 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 piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Piperidinecarboxylic acids and derivatives
- Direct Parent
- Piperidinecarboxylic acids
- Alternative Parents
- Secondary alkylarylamines / Aminopyridines and derivatives / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organochlorides show 3 more
- Substituents
- Amine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound show 14 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
- YQEYLCGMINXDBN-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
- IUPAC Name
- ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
- SMILES
- CCOC(=O)N1CCC(CC1)NC1=NC=CC(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24894151
- PubChem Substance
- 99443777
- ChemSpider
- 24605321
- BindingDB
- 36400
- ChEMBL
- CHEMBL1221660
- ZINC
- ZINC000039187978
- PDBe Ligand
- A11
- PDB Entries
- 3e6l
Clinical Trials
- Clinical Trials
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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 0.137 mg/mL ALOGPS logP 2.89 ALOGPS logP 1.66 Chemaxon logS -3.3 ALOGPS pKa (Strongest Basic) 5.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.46 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.31 m3·mol-1 Chemaxon Polarizability 29.74 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9401 Caco-2 permeable - 0.5126 P-glycoprotein substrate Substrate 0.5888 P-glycoprotein inhibitor I Non-inhibitor 0.53 P-glycoprotein inhibitor II Non-inhibitor 0.6424 Renal organic cation transporter Non-inhibitor 0.6523 CYP450 2C9 substrate Non-substrate 0.7987 CYP450 2D6 substrate Non-substrate 0.7277 CYP450 3A4 substrate Substrate 0.5148 CYP450 1A2 substrate Non-inhibitor 0.5389 CYP450 2C9 inhibitor Non-inhibitor 0.5335 CYP450 2D6 inhibitor Non-inhibitor 0.6325 CYP450 2C19 inhibitor Inhibitor 0.675 CYP450 3A4 inhibitor Non-inhibitor 0.8702 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7978 Ames test Non AMES toxic 0.6311 Carcinogenicity Non-carcinogens 0.9131 Biodegradation Not ready biodegradable 0.9816 Rat acute toxicity 2.7527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6572 hERG inhibition (predictor II) Inhibitor 0.6697
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00or-5950000000-0c40b45d72f737bba0df Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-eb6261a1c8e2df679f16 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-b01246a3ba1e84249960 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9280000000-e7062dbf5a586b0b6dbd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-1b9f9cf86845744284b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-080999c61c602fc21cc5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-7950000000-3304b6bc5b86ee8b2708 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]- 163.5287 predictedDeepCCS 1.0 (2019) [M+H]+ 165.88672 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.9799 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body (PubMed:7504305, PubMed:7531687, PubMed:7544004, PubMed:7682706). In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such PTGS2/COX2 (By similarity). As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-nitrosylation of GAPDH on 'Cys-247' implicated in regulation of the GAIT complex activity and probably multiple targets including ANXA5, EZR, MSN and VIM (PubMed:25417112). Involved in inflammation, enhances the synthesis of pro-inflammatory mediators such as IL6 and IL8 (PubMed:19688109)
- Specific Function
- Arginine binding
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 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 21:20 / Updated at June 12, 2020 16:52