Pactimibe
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pactimibe
- DrugBank Accession Number
- DB12971
- Background
Pactimibe has been used in trials studying the treatment of Atherosclerosis and Coronary Heart Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 416.606
Monoisotopic: 416.303893156 - Chemical Formula
- C25H40N2O3
- Synonyms
- Pactimibe
Pharmacology
- Indication
Not Available
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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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- Indoles / N-arylamides / Dialkylarylamines / Aralkylamines / Benzenoids / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D874R9PZ9T
- CAS number
- 189198-30-9
- InChI Key
- TXIIZHHIOHVWJD-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
- IUPAC Name
- 2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid
- SMILES
- CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3081927
- PubChem Substance
- 347829111
- ChemSpider
- 2339427
- BindingDB
- 50263192
- ChEMBL
- CHEMBL478858
- ZINC
- ZINC000001545445
- PharmGKB
- PA165949675
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Atherosclerosis 1 2 Completed Treatment Coronary Heart Disease (CHD) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00222 mg/mL ALOGPS logP 4.94 ALOGPS logP 6.55 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.74 Chemaxon pKa (Strongest Basic) 3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 126.03 m3·mol-1 Chemaxon Polarizability 50.45 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0002900000-32b1b1d6cfbd294af42f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0023900000-5a548b4958eaeb90f847 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0049100000-3dddf192ac1ba6e4907c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06di-6129600000-cf1870a3eacde0bfe40a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-5395000000-24f4a928633654b8ab0d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0901-0098000000-f60130e3f8d6cc67bedf 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]- 220.4333036 predictedDarkChem Lite v0.1.0 [M-H]- 207.4756 predictedDeepCCS 1.0 (2019) [M+H]+ 222.6158036 predictedDarkChem Lite v0.1.0 [M+H]+ 209.8336 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.8955036 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.62581 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:42 / Updated at February 21, 2021 18:54