INCB086550   Click here for help

GtoPdb Ligand ID: 11528

Compound class: Synthetic organic
Comment: INCB086550 is a small molecule PD-L1 inhibitor. This is the structure that was disclosed during the ACS First Disclosures session at the spring 2021 meeting. There are many potential stereo versions of this molecule, so we await formal peer-reviewed name to structure disclosure to confirm the structure. INCB086550 was designed by Incyte Corporation for activity against advanced solid tumours, as an alternative to anti-PD-L1 monoclonal antibodies. This isomer is calimed as example 24 in patent WO2018119266A1 [1].
2D Structure
Click here for help

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.

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

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.

✖
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 151.64
Molecular weight 693.31
XLogP 4.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

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.

✖
Canonical SMILES N#Cc1cc(CN2CC[C@H](C2)C(=O)O)cc2c1oc(n2)c1cccc(c1C)c1cccc(c1C)Nc1nccc2c1ncc(c2)CN1CC[C@H](C1)O
Isomeric SMILES N#Cc1cc(CN2CC[C@H](C2)C(=O)O)cc2c1oc(n2)c1cccc(c1C)c1cccc(c1C)Nc1nccc2c1ncc(c2)CN1CC[C@H](C1)O
InChI InChI=1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m1/s1
InChI Key QARLNMDDSQMINK-BVRKHOPBSA-N
Selectivity at ligand targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
programmed cell death 1 ligand 1 Hs Inhibitor Inhibition >8.0 pIC50 - 1
⤷ pIC50 >8.0 (IC50 <1x10-8 M) [1]
Description: Measuring inhibition of binding of PD-L1 to its receptor PD-1; binned value from patent