Pipazethate
Star1
Identification
- Generic Name
- Pipazethate
- DrugBank Accession Number
- DB08796
- Background
A non-narcotic oral antitussive agent.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.507
Monoisotopic: 399.161662371 - Chemical Formula
- C21H25N3O3S
- Synonyms
- Pipazetate
- Pipazetato
- Pipazetatum
- Pipazethate
- External IDs
- D-254
- SK&F 70230-A
- SKF 70230 A
- SQ 15,874
- SQ 15874
Pharmacology
- Indication
For the treatment of cough.
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- Pharmacodynamics
Antitussive agents act centrally on the medullary cough center.
- 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.
- International/Other Brands
- Theratuss (Bristol-Myers Squibb)
Categories
- ATC Codes
- R05DB11 — Pipazetate
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Diarylthioethers
- Alternative Parents
- Benzothiazines / Pyridines and derivatives / Piperidines / 1,4-thiazines / Imidolactams / Benzenoids / Heteroaromatic compounds / Carbamate esters / Trialkylamines / Organic carbonic acids and derivatives show 6 more
- Substituents
- Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzothiazine / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Dialkyl ether / Diarylthioether show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- M5EK1T5V2L
- CAS number
- 2167-85-3
- InChI Key
- DTVJXCOMJLLMAK-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2
- IUPAC Name
- 2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate
- SMILES
- O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0015686
- KEGG Drug
- D05484
- PubChem Compound
- 22425
- PubChem Substance
- 99445266
- ChemSpider
- 21046
- 33740
- ChEBI
- 135635
- ChEMBL
- CHEMBL2104900
- ZINC
- ZINC000001698105
- PharmGKB
- PA165958415
- Wikipedia
- Pipazetate
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Pill Solution / drops Oral Suppository - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0415 mg/mL ALOGPS logP 3.4 ALOGPS logP 3.77 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 8.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 54.9 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 111.43 m3·mol-1 Chemaxon Polarizability 42.86 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 + 0.9935 Blood Brain Barrier + 0.9889 Caco-2 permeable - 0.5763 P-glycoprotein substrate Substrate 0.565 P-glycoprotein inhibitor I Inhibitor 0.8319 P-glycoprotein inhibitor II Inhibitor 0.7211 Renal organic cation transporter Non-inhibitor 0.6347 CYP450 2C9 substrate Non-substrate 0.7316 CYP450 2D6 substrate Non-substrate 0.6871 CYP450 3A4 substrate Non-substrate 0.5906 CYP450 1A2 substrate Inhibitor 0.6103 CYP450 2C9 inhibitor Inhibitor 0.7532 CYP450 2D6 inhibitor Non-inhibitor 0.8866 CYP450 2C19 inhibitor Inhibitor 0.6909 CYP450 3A4 inhibitor Inhibitor 0.6127 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9385 Ames test Non AMES toxic 0.7007 Carcinogenicity Non-carcinogens 0.9406 Biodegradation Not ready biodegradable 0.9886 Rat acute toxicity 2.8837 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9363 hERG inhibition (predictor II) Inhibitor 0.69
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9220000000-751ba4cac993b129eba1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0011900000-0430313a0176246f86a1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0029000000-0eda1a269d200243d400 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0210900000-30ff946d3100d68bd710 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-5869000000-6b9405afac47649f68fd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-6691200000-b5a1ccf901fda81686f2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1910000000-ee59f76f41bc3e2a98eb 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]- 202.3770012 predictedDarkChem Lite v0.1.0 [M-H]- 202.3742012 predictedDarkChem Lite v0.1.0 [M-H]- 183.60107 predictedDeepCCS 1.0 (2019) [M+H]+ 201.0093012 predictedDarkChem Lite v0.1.0 [M+H]+ 201.2767012 predictedDarkChem Lite v0.1.0 [M+H]+ 186.09563 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.9770012 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.2639012 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.03056 predictedDeepCCS 1.0 (2019)
Drug created at October 08, 2010 22:04 / Updated at February 21, 2021 18:52