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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/)
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel