N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE
- DrugBank Accession Number
- DB07123
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.4027
Monoisotopic: 293.177964363 - Chemical Formula
- C20H23NO
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEnoyl-[acyl-carrier-protein] reductase [NADH] inhibitorMycobacterium tuberculosis - 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 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- 1-benzoylpiperidines
- Alternative Parents
- N-benzoylpiperidines / 4-benzylpiperidines / N,N-dialkyl-p-toluamides / Benzamides / Tertiary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 1-benzoylpiperidine / 4-benzylpiperidine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzylpiperidine / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative show 15 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
- DVOLWKZEIDCCES-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
- IUPAC Name
- 4-benzyl-1-(4-methylbenzoyl)piperidine
- SMILES
- CC1=CC=C(C=C1)C(=O)N1CCC(CC2=CC=CC=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1415427
- PubChem Substance
- 99443594
- ChemSpider
- 1174251
- BindingDB
- 25792
- ChEMBL
- CHEMBL240530
- ZINC
- ZINC000001295794
- PDBe Ligand
- 4PI
- PDB Entries
- 2nsd
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.00314 mg/mL ALOGPS logP 4.49 ALOGPS logP 4.5 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) -0.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 91.36 m3·mol-1 Chemaxon Polarizability 34.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9854 Blood Brain Barrier + 0.9922 Caco-2 permeable + 0.7351 P-glycoprotein substrate Substrate 0.592 P-glycoprotein inhibitor I Inhibitor 0.5418 P-glycoprotein inhibitor II Non-inhibitor 0.8894 Renal organic cation transporter Inhibitor 0.7226 CYP450 2C9 substrate Non-substrate 0.7729 CYP450 2D6 substrate Non-substrate 0.5766 CYP450 3A4 substrate Substrate 0.5212 CYP450 1A2 substrate Non-inhibitor 0.7896 CYP450 2C9 inhibitor Non-inhibitor 0.7307 CYP450 2D6 inhibitor Non-inhibitor 0.6959 CYP450 2C19 inhibitor Inhibitor 0.8714 CYP450 3A4 inhibitor Non-inhibitor 0.851 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5372 Ames test Non AMES toxic 0.8751 Carcinogenicity Non-carcinogens 0.9355 Biodegradation Not ready biodegradable 0.7335 Rat acute toxicity 2.9482 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7199 hERG inhibition (predictor II) Inhibitor 0.5196
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-2920000000-3dee76f3d0a1e66a0aae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-0590000000-64d0d3680222b1b1141a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-eebffe8d96a16a02a616 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-1690000000-29ecd6207da428e495dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-2790000000-872c6655112c61794a28 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9740000000-d5c8585e3e4fba365c2c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9330000000-2feaaf8ab67e253134c4 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]- 168.31235 predictedDeepCCS 1.0 (2019) [M+H]+ 170.67036 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.7635 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, which is involved in the biosynthesis of mycolic acids, a major component of mycobacterial cell walls (PubMed:25227413). Catalyzes the NADH-dependent reduction of the double bond of 2-trans-enoyl-[acyl-carrier protein], an essential step in the fatty acid elongation cycle of the FAS-II pathway (PubMed:7599116). Shows preference for long-chain fatty acyl thioester substrates (>C16), and can also use 2-trans-enoyl-CoAs as alternative substrates (PubMed:7599116). The mycobacterial FAS-II system utilizes the products of the FAS-I system as primers to extend fatty acyl chain lengths up to C56, forming the meromycolate chain that serves as the precursor for final mycolic acids (PubMed:25227413).
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- inhA
- Uniprot ID
- P9WGR1
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- Molecular Weight
- 28527.55 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:19 / Updated at August 26, 2024 19:22