NAV

Rocacetrapib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Rocacetrapib
DrugBank Accession Number
DB15437
Background

Rocacetrapib is under investigation in clinical trial NCT02156544 (Study to Investigate the Safety/Tolerability and Pharmacokinetics/Pharmacodynamics of CKD-519).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 601.606
Monoisotopic: 601.2426911
Chemical Formula
C31H34F7NO3
Synonyms
  • Rocacetrapib
External IDs
  • CKD-519
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Phenylpropanes / Cumenes / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Fluorobenzenes / Oxazolidinones / Aryl fluorides / Carbamate esters
show 8 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Anisole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbamic acid ester / Carbonyl group
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K9SP3L3YQP
CAS number
1402796-27-3
InChI Key
GBHPDJQHZADVAA-SOKVYYICSA-N
InChI
InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1
IUPAC Name
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5,5-dimethylcyclohex-1-en-1-yl}methyl)-4-methyl-1,3-oxazolidin-2-one
SMILES
COC1=C(C=C(C(C)C)C(F)=C1)C1=C(CN2[C@@H](C)[C@H](OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(C)(C)CC1

References

General References
Not Available
ChemSpider
75531298

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDyslipidemia1
1CompletedTreatmentDyslipidemia6
1CompletedTreatmentHealthy Volunteers (HV)2

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
PropertyValueSource
Water Solubility0.00154 mg/mLALOGPS
logP6.86ALOGPS
logP8.94Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity145.35 m3·mol-1Chemaxon
Polarizability56.57 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0020019000-4151765681fe323628cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0030097000-5be7a1f4012537071acb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0000096000-f09902805b985a9aa61b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-1031096000-25c2a158c6a5aa1291ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0004090000-69759c1f98bdc2d712f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0349151000-b2d0283be7f928c5e58f
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:31 / Updated at February 21, 2021 18:55