Obicetrapib

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

Identification

Generic Name
Obicetrapib
DrugBank Accession Number
DB14890
Background

Obicetrapib is under investigation in clinical trial NCT02241772 (A Study on the Effects of TA-8995 on Lp(a) in Subjects With Elevated Lp(a)).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 722.609
Monoisotopic: 722.215073581
Chemical Formula
C32H31F9N4O5
Synonyms
  • Obicetrapib
External IDs
  • TA-8995

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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
8O74K609HN
CAS number
866399-87-3
InChI Key
NRWORBQAOQVYBJ-GJZUVCINSA-N
InChI
InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1
IUPAC Name
4-{[2-({[3,5-bis(trifluoromethyl)phenyl]methyl}[(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino)pyrimidin-5-yl]oxy}butanoic acid
SMILES
CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=NC=C(OCCCC(O)=O)C=N2)C2=C1C=CC(=C2)C(F)(F)F

References

General References
Not Available
ChemSpider
9673402
ChEMBL
CHEMBL3785197
ZINC
ZINC000161884690

Clinical Trials

Clinical Trials

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 Solubility0.00921 mg/mLALOGPS
logP5.63ALOGPS
logP7.42Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.45Chemaxon
pKa (Strongest Basic)2.26Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area105.09 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity162.11 m3·mol-1Chemaxon
Polarizability64.14 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
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/MSsplash10-00di-0000001900-788baa6053688a447645
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0000009400-f5c26a67ccf56b94cc60
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kg9-1000049500-6e3a7750f44066e9b867
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-1000195100-0693521ec88c73c40c46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000093100-2a8154751554b6fa8db9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000192000-d6932fb382761094db6c
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:33 / Updated at February 21, 2021 18:54