Identification
- Generic Name
- 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
- DrugBank Accession Number
- DB06849
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine (DB06849)
- Weight
- Average: 348.4382
Monoisotopic: 348.183778022 - Chemical Formula
- C22H24N2O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptase alpha/beta-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.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 cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Not Available
- Direct Parent
- Cinnamic acids and derivatives
- Alternative Parents
- N-acylpiperidines / Coumarans / Benzofurans / Styrenes / Aralkylamines / Alkyl aryl ethers / Tertiary carboxylic acid amides / Amino acids and derivatives / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzofuran / Carbonyl group / Carboxamide group show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RQWYWHUKHYFIPB-VQHVLOKHSA-N
- InChI
- InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
- IUPAC Name
- (2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidin]-1'-yl]-3-phenylprop-2-en-1-one
- SMILES
- NCC1=CC2=C(OCC22CCN(CC2)C(=O)\C=C\C2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113124
- PubChem Substance
- 99443320
- ChemSpider
- 25057952
- ZINC
- ZINC000039023241
- PDBe Ligand
- 11N
- PDB Entries
- 2zec
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 0.0138 mg/mL ALOGPS logP 2.91 ALOGPS logP 2.55 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 9.26 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 104.39 m3·mol-1 Chemaxon Polarizability 39.29 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9986 Caco-2 permeable - 0.5053 P-glycoprotein substrate Substrate 0.648 P-glycoprotein inhibitor I Non-inhibitor 0.5051 P-glycoprotein inhibitor II Inhibitor 0.7348 Renal organic cation transporter Inhibitor 0.606 CYP450 2C9 substrate Non-substrate 0.8819 CYP450 2D6 substrate Non-substrate 0.5311 CYP450 3A4 substrate Substrate 0.5349 CYP450 1A2 substrate Non-inhibitor 0.7278 CYP450 2C9 inhibitor Non-inhibitor 0.9204 CYP450 2D6 inhibitor Inhibitor 0.5508 CYP450 2C19 inhibitor Non-inhibitor 0.8378 CYP450 3A4 inhibitor Non-inhibitor 0.5446 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5699 Ames test Non AMES toxic 0.7365 Carcinogenicity Non-carcinogens 0.898 Biodegradation Not ready biodegradable 0.9653 Rat acute toxicity 3.1169 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8473 hERG inhibition (predictor II) Inhibitor 0.6043
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
- 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. Isoform 2 clea...
- Gene Name
- TPSAB1
- Uniprot ID
- Q15661
- Uniprot Name
- Tryptase alpha/beta-1
- 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 15, 2010 21:17 / Updated at June 12, 2020 16:52