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relzasertideg   Click here for help

GtoPdb Ligand ID: 14363

Synonyms: BMS-986397 | BMS986397 | CC-91633 [3] | CC91633 | compound 173 [WO2020243379] | example 25 [WO2020243379]
Compound class: Synthetic organic
Comment: The chemical structure for this compound was obtained from WHO INN proposed list 134 (Feb 2026), in which it is described as a serine/threonine kinase degradation inducer with antineoplastic potential. A structure search in PubChem suggests that this is the INN for BMS-986397, a lead casein kinase 1α (CK1α) degrader [2]. Claimed in Celgene Corp. patent WO2020243379A1 [1]. Relzasertideg targets CK1α for CRL4CRBN E3 ubiquitin ligase-mediated degradation.
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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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 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 107.94
Molecular weight 480.83
XLogP 0.45
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
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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 C1=CN=C(C(=C1)Cl)[C@H](C(F)(F)F)NC(=O)C2=CC=C3C(=C2)CN([C@H]4CCC(=O)NC4=O)C3=O
Isomeric SMILES C1CC(=O)NC(=O)[C@H]1N2CC3=C(C2=O)C=CC(=C3)C(=O)N[C@H](C4=C(C=CC=N4)Cl)C(F)(F)F
InChI InChI=1S/C21H16ClF3N4O4/c22-13-2-1-7-26-16(13)17(21(23,24)25)28-18(31)10-3-4-12-11(8-10)9-29(20(12)33)14-5-6-15(30)27-19(14)32/h1-4,7-8,14,17H,5-6,9H2,(H,28,31)(H,27,30,32)/t14-,17+/m0/s1
InChI Key DGAWFEDONPXNNP-WMLDXEAASA-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/)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
International Nonproprietary Names Click here for help
INN number INN
13983 relzasertideg
Synonyms Click here for help
BMS-986397 | BMS986397 | CC-91633 [3] | CC91633 | compound 173 [WO2020243379] | example 25 [WO2020243379]
Database Links Click here for help
Search Google for chemical match using the InChIKey DGAWFEDONPXNNP-WMLDXEAASA-N
Search Google for chemicals with the same backbone DGAWFEDONPXNNP
Search PubMed clinical trials relzasertideg
Search PubMed titles relzasertideg
Search PubMed titles/abstracts relzasertideg
UniChem Compound Search for chemical match using the InChIKey DGAWFEDONPXNNP-WMLDXEAASA-N
UniChem Connectivity Search for chemical match using the InChIKey DGAWFEDONPXNNP-WMLDXEAASA-N