1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
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Identification
- Generic Name
- 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
- DrugBank Accession Number
- DB07701
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.492
Monoisotopic: 379.214743799 - Chemical Formula
- C24H29NO3
- 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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase 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 n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Benzylpiperidines
- Direct Parent
- N-benzylpiperidines
- Alternative Parents
- Indanones / Phenylmethylamines / Benzylamines / Aryl alkyl ketones / Anisoles / Aralkylamines / Alkyl aryl ethers / Trialkylamines / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Benzylamine show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- piperidines, indanones (CHEBI:42208)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ADEBPBSSDYVVLD-HXUWFJFHSA-N
- InChI
- InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
- IUPAC Name
- (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
- SMILES
- [H][C@@]1(CC2CCN(CC3=CC=CC=C3)CC2)CC2=CC(OC)=C(OC)C=C2C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1150567
- PubChem Substance
- 99444172
- ChemSpider
- 976141
- BindingDB
- 50037187
- ChEBI
- 53292
- ChEMBL
- CHEMBL107316
- ZINC
- ZINC000000897251
- PDBe Ligand
- E20
- PDB Entries
- 1eve / 4ey7 / 6o4w / 7e3h
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 0.0045 mg/mL ALOGPS logP 4.14 ALOGPS logP 4.21 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 16.78 Chemaxon pKa (Strongest Basic) 9.12 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.77 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.11 m3·mol-1 Chemaxon Polarizability 43.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9966 Blood Brain Barrier + 0.9953 Caco-2 permeable + 0.7742 P-glycoprotein substrate Substrate 0.7721 P-glycoprotein inhibitor I Inhibitor 0.7641 P-glycoprotein inhibitor II Inhibitor 0.8202 Renal organic cation transporter Inhibitor 0.7696 CYP450 2C9 substrate Non-substrate 0.8465 CYP450 2D6 substrate Substrate 0.8919 CYP450 3A4 substrate Substrate 0.7202 CYP450 1A2 substrate Inhibitor 0.5072 CYP450 2C9 inhibitor Non-inhibitor 0.8189 CYP450 2D6 inhibitor Inhibitor 0.8684 CYP450 2C19 inhibitor Non-inhibitor 0.8356 CYP450 3A4 inhibitor Non-inhibitor 0.7411 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6138 Ames test Non AMES toxic 0.6441 Carcinogenicity Non-carcinogens 0.9528 Biodegradation Not ready biodegradable 0.9145 Rat acute toxicity 3.0123 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5386 hERG inhibition (predictor II) Inhibitor 0.8095
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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1. DetailsAcetylcholinesterase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine hydrolase activity
- Specific Function
- Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 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 21:25 / Updated at June 12, 2020 16:52