NAV

Anacetrapib

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

Identification

Generic Name
Anacetrapib
DrugBank Accession Number
DB06630
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 637.518
Monoisotopic: 637.167475299
Chemical Formula
C30H25F10NO3
Synonyms
  • Anacetrapib
External IDs
  • MK-0859
  • MK0859
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Pharmacology

Indication

Investigated for use/treatment in hyperlipidemia.

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Contraindications & Blackbox Warnings
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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
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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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Trifluoromethylbenzenes / Phenylpropanes / Cumenes / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Fluorobenzenes / Oxazolidinones / Aryl fluorides
show 9 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Anisole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Biphenyl / Carbamic acid ester
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P7T269PR6S
CAS number
875446-37-0
InChI Key
MZZLGJHLQGUVPN-HAWMADMCSA-N
InChI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
IUPAC Name
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
SMILES
COC1=CC(F)=C(C=C1C1=CC=C(C=C1CN1[C@@H](C)[C@H](OC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C

References

General References
Not Available
ChemSpider
9731205
BindingDB
50348228
ChEMBL
CHEMBL1800807
ZINC
ZINC000068087592
Wikipedia
Anacetrapib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingPreventionAtherosclerotic Cardiovascular Diseases1
3CompletedTreatmentCHD Risk-Equivalent Disease / Coronary Heart Disease (CHD)1
3CompletedTreatmentDyslipidemia1
3CompletedTreatmentHeterozygous Familial Hypercholesterolemia (HeFH)1
3CompletedTreatmentHigh Cholesterol2

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
PropertyValueSource
Water Solubility0.00192 mg/mLALOGPS
logP6.77ALOGPS
logP9.3Chemaxon
logS-5.5ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.77 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity141.16 m3·mol-1Chemaxon
Polarizability54.18 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/MSsplash10-000i-0000009000-ce230d02b0bef6ffdc6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-0000019000-f30f816231bf553e936d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000019000-42438610a7a1c87525ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014u-1041009000-6f7d8d42659df2be519a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039023000-6ce360ceae99ac66baea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-0013091000-8cb4f9392811fe256bca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-233.01
predicted
DeepCCS 1.0 (2019)
[M+H]+234.83488
predicted
DeepCCS 1.0 (2019)
[M+Na]+240.4407
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:41 / Updated at February 21, 2021 18:52