This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dalcetrapib
- DrugBank Accession Number
- DB12181
- Background
Dalcetrapib is under investigation for the treatment of Acute Coronary Syndrome.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Dalcetrapib (DB12181)
- Weight
- Average: 389.6
Monoisotopic: 389.238850545 - Chemical Formula
- C23H35NO2S
- Synonyms
- Dalcetrapib
- External IDs
- JTT-705
- RO-4607381
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
- 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.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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Anilides
- Alternative Parents
- Thiophenol esters / N-arylamides / Aryl thioethers / Fatty amides / Thioesters / Secondary carboxylic acid amides / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Anilide / Aromatic homomonocyclic compound / Aryl thioether / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3D050LIQ3H
- CAS number
- 211513-37-0
- InChI Key
- YZQLWPMZQVHJED-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
- IUPAC Name
- 1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide
- SMILES
- CCC(CC)CC1(CCCCC1)C(=O)NC1=CC=CC=C1SC(=O)C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918540
- PubChem Substance
- 347828468
- ChemSpider
- 5293737
- BindingDB
- 50092197
- ChEBI
- 95001
- ChEMBL
- CHEMBL313006
- ZINC
- ZINC000003976476
- PharmGKB
- PA166131581
- Wikipedia
- Dalcetrapib
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Acute Coronary Syndrome (ACS) 1 3 Completed Treatment Cardiovascular Disease, Coronary Heart Disease, Dyslipidemia, Peripheral Arterial Disease (PAD) 1 3 Completed Treatment Coronary Heart Disease (CHD) 2 3 Terminated Treatment Cardiovascular Disease (CVD) 1 2 Completed Treatment Coronary Heart Disease (CHD) 4 2 Completed Treatment Coronavirus Disease 2019 (COVID‑19) 1 2 Completed Treatment Dyslipidemia 3 2 Completed Treatment Type II Hyperlipidaemia 2 1 Completed Other Healthy Subjects (HS) 1 1 Completed Treatment Healthy Subjects (HS) 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 0.000392 mg/mL ALOGPS logP 6.24 ALOGPS logP 7.92 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 12.65 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 116.35 m3·mol-1 Chemaxon Polarizability 45.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 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 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
Drug created at October 20, 2016 21:33 / Updated at February 21, 2021 18:53