linperlisib   Click here for help

GtoPdb Ligand ID: 10466

Synonyms: compound 10 [US20160244432] | PI3Kdelta-IN-2 | YY-20394 | YY20394
Compound class: Synthetic organic
Comment: Linperlisib (YY-20394) is a PI3Kδ inhibitor claimed by Shanghai Yingli Pharmaceutical Company in their patent US20160244432A1 (as compound 10) [1].
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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
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 CDK toolkit. 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 10
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 138.39
Molecular weight 588.25
XLogP 3.22
No. Lipinski's rules broken 0
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.

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Canonical SMILES COc1ncc(cc1NS(=O)(=O)C)c1nc(nc2c1cc(F)cc2CN1CCC(CC1)C(O)(C)C)N1CCOCC1
Isomeric SMILES COc1ncc(cc1NS(=O)(=O)C)c1nc(nc2c1cc(F)cc2CN1CCC(CC1)C(O)(C)C)N1CCOCC1
InChI InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
InChI Key NVWKNQGHVMMAJW-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
YY-20394 has been advanced to early stage clinical evaluation in solid tumours and haematological cancers. Click here to link to ClinicalTrials.gov's full list of YY-20394 studies.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT04049929 A Phase I Study of YY-20394 in Patients With Advanced Solid Tumors Phase 1 Interventional Shanghai YingLi Pharmaceutical Co. Ltd.
NCT03757000 A Phase I Study of YY-20394 in Patients With B Cell Hematologic Malignancies Phase 1 Interventional Shanghai YingLi Pharmaceutical Co. Ltd.
NCT04108325 A Phase Ib Study of YY-20394 in Patients With Recurrent or Refractory Peripheral T-Cell Lymphoma Phase 1 Interventional Shanghai YingLi Pharmaceutical Co. Ltd.