Vapitadine
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Identification
- Generic Name
- Vapitadine
- DrugBank Accession Number
- DB05738
- Background
Vapitadine is an antihistamine that Barrier Therapeutics is developing as a treatment for allergic reactions of the skin, such as those associated with hives and for the itch associated with atopic dermatitis. An advantage of vapitadine over other antihistamines may be the absence of the sedation, even at high doses.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 296.374
Monoisotopic: 296.16371128 - Chemical Formula
- C17H20N4O
- Synonyms
- Vapitadina
- Vapitadine
- Vapitadinum
Pharmacology
- Indication
Investigated for use/treatment in atopic dermatitis.
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Vapitadine dihydrochloride R612XR8A9F 279253-83-7 BOYLPLUVCXUHDJ-UHFFFAOYSA-N - International/Other Brands
- Hivenyl
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzazepines
- Sub Class
- Not Available
- Direct Parent
- Benzazepines
- Alternative Parents
- 2-heteroaryl carboxamides / Carbonylimidazoles / Azepines / Aralkylamines / Piperidines / N-substituted imidazoles / Benzenoids / Heteroaromatic compounds / Primary carboxylic acid amides / Amino acids and derivatives show 5 more
- Substituents
- 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azepine / Azole / Benzazepine / Benzenoid show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Z5014VUX83
- CAS number
- 793655-64-8
- InChI Key
- VQWGYPVNVICKFC-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)
- IUPAC Name
- 4',7'-diazaspiro[piperidine-4,2'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(10'),3',5',11',13'-pentaene-6'-carboxamide
- SMILES
- NC(=O)C1=CN=C2N1CCC1=C(C=CC=C1)C21CCNCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9842252
- PubChem Substance
- 175427029
- ChemSpider
- 8017967
- BindingDB
- 50163629
- ChEMBL
- CHEMBL369075
- ZINC
- ZINC000000008768
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 0.178 mg/mL ALOGPS logP 1 ALOGPS logP 0.81 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) 9.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.94 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 96.14 m3·mol-1 Chemaxon Polarizability 32.28 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 + 0.8058 Caco-2 permeable - 0.6131 P-glycoprotein substrate Substrate 0.7654 P-glycoprotein inhibitor I Non-inhibitor 0.6713 P-glycoprotein inhibitor II Non-inhibitor 0.6579 Renal organic cation transporter Inhibitor 0.5687 CYP450 2C9 substrate Non-substrate 0.7959 CYP450 2D6 substrate Non-substrate 0.6874 CYP450 3A4 substrate Substrate 0.5664 CYP450 1A2 substrate Inhibitor 0.6098 CYP450 2C9 inhibitor Non-inhibitor 0.6508 CYP450 2D6 inhibitor Non-inhibitor 0.5851 CYP450 2C19 inhibitor Non-inhibitor 0.5221 CYP450 3A4 inhibitor Inhibitor 0.7768 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7952 Ames test Non AMES toxic 0.5455 Carcinogenicity Non-carcinogens 0.8709 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7157 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9789 hERG inhibition (predictor II) Inhibitor 0.7857
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-0090000000-9f5db7a53d6185e1eae2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0090000000-b53615fbf4155f5de8d0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0090000000-734a3b84877f610a832d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0090000000-d108a799720667acc9cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pbc-3970000000-264952ab35a65a5db66c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9150000000-5c363d704b5ae3dc5a2a 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]- 175.8350405 predictedDarkChem Lite v0.1.0 [M-H]- 158.06667 predictedDeepCCS 1.0 (2019) [M+H]+ 176.2522405 predictedDarkChem Lite v0.1.0 [M+H]+ 160.4247 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.8752405 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.51784 predictedDeepCCS 1.0 (2019)
Drug created at November 18, 2007 18:27 / Updated at February 21, 2021 18:51