(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
Identification
- Name
- (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
- Accession Number
- DB07011
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 377.4363
Monoisotopic: 377.173941617 - Chemical Formula
- C22H23N3O3
- Synonyms
- Not Available
Pharmacology
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- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- 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
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- Toxicity
- Not Available
- Affected organisms
- 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Benzodioxoles / Phenoxy compounds / Phenol ethers / Aralkylamines / Alkyl aryl ethers / Piperidines / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds show 4 more
- Substituents
- 1-phenylimidazole / Acetal / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodioxole / Ether show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HHOPJGKEAIIIDF-FQEVSTJZSA-N
- InChI
- InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
- IUPAC Name
- (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine
- SMILES
- [H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11740318
- PubChem Substance
- 99443482
- ChemSpider
- 9915025
- BindingDB
- 50208484
- ChEMBL
- CHEMBL232827
- ZINC
- ZINC000003819338
- PDBe Ligand
- 342
- PDB Entries
- 2ort
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 0.0737 mg/mL ALOGPS logP 3.16 ALOGPS logP 2.84 ChemAxon logS -3.7 ALOGPS pKa (Strongest Basic) 8.16 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 48.75 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 116.08 m3·mol-1 ChemAxon Polarizability 41.33 Å3 ChemAxon Number of Rings 5 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 + 0.9736 Blood Brain Barrier + 0.9923 Caco-2 permeable + 0.523 P-glycoprotein substrate Substrate 0.6448 P-glycoprotein inhibitor I Inhibitor 0.8097 P-glycoprotein inhibitor II Inhibitor 0.8953 Renal organic cation transporter Inhibitor 0.606 CYP450 2C9 substrate Non-substrate 0.8749 CYP450 2D6 substrate Non-substrate 0.6653 CYP450 3A4 substrate Substrate 0.5266 CYP450 1A2 substrate Inhibitor 0.9323 CYP450 2C9 inhibitor Inhibitor 0.5827 CYP450 2D6 inhibitor Inhibitor 0.7863 CYP450 2C19 inhibitor Inhibitor 0.8529 CYP450 3A4 inhibitor Inhibitor 0.9191 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9737 Ames test Non AMES toxic 0.5105 Carcinogenicity Non-carcinogens 0.9383 Biodegradation Not ready biodegradable 0.9875 Rat acute toxicity 2.3545 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5185 hERG inhibition (predictor II) Inhibitor 0.6037
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
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- 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. [PubMed:10592235]
Drug created on September 15, 2010 21:18 / Updated on June 12, 2020 16:52