N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
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Identification
- Generic Name
- N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
- DrugBank Accession Number
- DB07734
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 292.44
Monoisotopic: 292.16093409 - Chemical Formula
- C16H24N2OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 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. 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 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
- Phenylmethylamines / Benzylamines / Aralkylamines / N-acyl amines / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Alkylthiols / Organopnictogen compounds show 3 more
- Substituents
- Alkylthiol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Carbonyl group / Carboxamide group show 18 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
- XNIXPLIQGKQSIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
- IUPAC Name
- N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
- SMILES
- SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25134249
- PubChem Substance
- 99444205
- ChemSpider
- 25056948
- ZINC
- ZINC000039029985
- PDBe Ligand
- F1H
- PDB Entries
- 2zjh
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 0.0539 mg/mL ALOGPS logP 2.41 ALOGPS logP 1.75 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.21 Chemaxon pKa (Strongest Basic) 8.53 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 86.61 m3·mol-1 Chemaxon Polarizability 34.37 Å3 Chemaxon Number of Rings 2 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 + 0.9653 Blood Brain Barrier + 0.9424 Caco-2 permeable - 0.5308 P-glycoprotein substrate Substrate 0.6222 P-glycoprotein inhibitor I Inhibitor 0.6697 P-glycoprotein inhibitor II Non-inhibitor 0.7053 Renal organic cation transporter Inhibitor 0.5274 CYP450 2C9 substrate Non-substrate 0.8112 CYP450 2D6 substrate Non-substrate 0.5585 CYP450 3A4 substrate Non-substrate 0.5676 CYP450 1A2 substrate Non-inhibitor 0.7992 CYP450 2C9 inhibitor Non-inhibitor 0.9276 CYP450 2D6 inhibitor Inhibitor 0.6158 CYP450 2C19 inhibitor Non-inhibitor 0.691 CYP450 3A4 inhibitor Non-inhibitor 0.7423 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6939 Ames test Non AMES toxic 0.7944 Carcinogenicity Non-carcinogens 0.9142 Biodegradation Not ready biodegradable 0.9042 Rat acute toxicity 2.3581 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8791 hERG inhibition (predictor II) Inhibitor 0.8571
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-9850000000-b7a3493fbd3b212a6725 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-483c62cbd61d799433b4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-0950000000-f664efe3968d7d4decb9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9f-5980000000-03ba183e6f66548c0687 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3920000000-206acf8e8448a6b60a32 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9230000000-bd073f41704d54769904 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003s-3900000000-343a0856a4ad9dbc59aa 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]- 164.11232 predictedDeepCCS 1.0 (2019) [M+H]+ 166.47032 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.56346 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:25 / Updated at June 12, 2020 16:52