BMS-986299   Click here for help

GtoPdb Ligand ID: 11509

Synonyms: BMS986299 | compound 112 [WO2018152396A1]
Compound class: Synthetic organic
Comment: BMS-986299 is a NLRP3 inflammasome modulator (agonist) [1]. It induces production of IL-1β and IL-8 and it is being examined for immunomodulatory and antineoplastic activities. Enhanced IL-8 is predicted to induce tumouricidal activity of natural killer (NK) cells against cancer cells.

BMS-986299 is commercially available from our sponsors

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 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.

✖
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 116.58
Molecular weight 349.17
XLogP 1.93
No. Lipinski's rules broken 0

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
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.

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/)

✖
Canonical SMILES CCN(C(=O)C)Cc1nc2c([nH]1)c1ccc(cc1nc2N)c1n[nH]cc1
Isomeric SMILES CCN(C(=O)C)Cc1nc2c([nH]1)c1ccc(cc1nc2N)c1n[nH]cc1
InChI InChI=1S/C18H19N7O/c1-3-25(10(2)26)9-15-22-16-12-5-4-11(13-6-7-20-24-13)8-14(12)21-18(19)17(16)23-15/h4-8H,3,9H2,1-2H3,(H2,19,21)(H,20,24)(H,22,23)
InChI Key UHNRLQRZRNKOKU-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
BMS-986299 is being advanced to clinical trial (for advanced solid tumours) by Bristol-Myers Squibb principally in combinations with immune checkpoint biologics such as nivolumab, ipilimumab, and relatlimab, and established chemotherapeutics (carboplatin, 5-fluorouracil, paclitaxel).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT04541108 Phase 0 Master Protocol for CIVO Intratumoral Microdosing of Anti-Cancer Therapies Early Phase 1 Interventional Presage Biosciences
NCT03444753 An Investigational Immunotherapy Study of BMS-986299 Alone and in Combination With Nivolumab and Ipilimumab in Participants With Solid Cancers That Have Spread or Cannot be Removed Phase 1 Interventional Bristol-Myers Squibb