[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
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Identification
- Generic Name
- [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
- DrugBank Accession Number
- DB04764
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.528
Monoisotopic: 399.231062565 - Chemical Formula
- C26H29N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptase beta-2 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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Phenylpiperidines
- Direct Parent
- Phenylpiperidines
- Alternative Parents
- Pyridinecarboxylic acids and derivatives / N-acylpiperidines / Phenylmethylamines / Benzylamines / Aralkylamines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- N-acylpiperidine, pyridinecarboxamide (CHEBI:45157)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CCLHROFBSWWOQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
- IUPAC Name
- 1-(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine
- SMILES
- NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657077
- PubChem Substance
- 46506605
- ChemSpider
- 571285
- ZINC
- ZINC000012080875
- PDBe Ligand
- PM2
- PDB Entries
- 2bm2
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 0.000803 mg/mL ALOGPS logP 4.12 ALOGPS logP 3.99 Chemaxon logS -5.7 ALOGPS pKa (Strongest Basic) 9.28 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.22 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 122.37 m3·mol-1 Chemaxon Polarizability 46.42 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9956 Blood Brain Barrier + 0.9825 Caco-2 permeable - 0.5518 P-glycoprotein substrate Non-substrate 0.5972 P-glycoprotein inhibitor I Non-inhibitor 0.6822 P-glycoprotein inhibitor II Non-inhibitor 0.8016 Renal organic cation transporter Inhibitor 0.6302 CYP450 2C9 substrate Non-substrate 0.854 CYP450 2D6 substrate Non-substrate 0.6035 CYP450 3A4 substrate Non-substrate 0.6325 CYP450 1A2 substrate Non-inhibitor 0.8351 CYP450 2C9 inhibitor Non-inhibitor 0.7289 CYP450 2D6 inhibitor Non-inhibitor 0.617 CYP450 2C19 inhibitor Non-inhibitor 0.689 CYP450 3A4 inhibitor Non-inhibitor 0.8546 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5689 Ames test Non AMES toxic 0.7116 Carcinogenicity Non-carcinogens 0.8916 Biodegradation Not ready biodegradable 0.9739 Rat acute toxicity 2.8284 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9212 hERG inhibition (predictor II) Inhibitor 0.7314
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0035900000-e118736e8249fb90473e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0109000000-de496a91e306b508d29b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0409000000-d131d50a3d88609a6f20 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0173900000-56c51eadf71a8f873b45 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-2797000000-0216643d2403a15e9859 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-2896600000-d6de695ad42821fce170 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]- 192.444 predictedDeepCCS 1.0 (2019) [M+H]+ 194.80199 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.59407 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTryptase beta-2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type. May play a role in innate immunity.
- Gene Name
- TPSB2
- Uniprot ID
- P20231
- Uniprot Name
- Tryptase beta-2
- Molecular Weight
- 30514.93 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 11, 2007 17:49 / Updated at June 12, 2020 16:52