dalcetrapib   Click here for help

GtoPdb Ligand ID: 12972

Synonyms: JTT-705 | JTT705 | RO-4607381 | RO4607381
Compound class: Synthetic organic
Comment: Dalcetrapib (JTT-705) is a cholesteryl ester transfer protein (CETP) inhibitor thioester prodrug. This class of agent was predicted to increase circulating HDL cholesterol as a mechanism to improve cardiovascular health. Dalcetrapib is one of several CETP inhibitors that have failed to demonstrate efficacy in clinical studies [1-4].
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

dalcetrapib is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 71.47
Molecular weight 389.6
XLogP 5.93
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCC(CC)CC1(CCCCC1)C(=O)NC2=C(C=CC=C2)SC(=O)C(C)C
Isomeric SMILES CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
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)
InChI Key YZQLWPMZQVHJED-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
No information available.
Summary of Clinical Use Click here for help
Despite clinical development of CETP inhibitors being widely discontinued (due to lack of significant efficacy), there is a single phase 3 trial of dalcetrapib that is ongoing in a defined subset of patients carrying the rs1967309 alteration ('AA' genotype) in the ADCY9 gene [5].
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT05918861 Effect of Dalcetrapib on CV Risk in a Genetically Defined Population With a Recent ACS Phase 3 Interventional DalCor Pharmaceuticals
NCT02525939 Effect of Dalcetrapib vs Placebo on CV Risk in a Genetically Defined Population With a Recent ACS Phase 3 Interventional DalCor Pharmaceuticals 4