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compound example 1 [WO2023051681]   Click here for help

GtoPdb Ligand ID: 14458

Compound class: Synthetic organic
Comment: This compound is claimed as an allosteric inhibitor of BCR:ABL oncogene fusions [4]. It belongs to the STAMPi class that bind to the ABL myristate pocket rather than the ATP active site. STAMP inhibitors are designed for the treatment of chronic myeloid leukemia with BCR:ABL rearrangements, particularly for malignancies that acquire ABL resistance mutations to previous kinase inhibitor therapies.

We suspect that this might be Hansoh Pharmaceutical's lead oral STAMPi HS-10382 (subsequently becoming TERN-701; Terns Pharmaceuticals), as this is the compound claimed in Hansoh's crystallisation patent CN120981465A [2]. TERN-701 was granted FDA orphan drug designation in March 2024. In spring 2026 Merck acquired Terns and its assets. We await official disclosure of the TERN-701/HS-10382 structure to confirm/disprove our prediction.
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 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 87.55
Molecular weight 523.87
XLogP 2.82
No. Lipinski's rules broken 1

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 C[C@@H]1COC2C(=CN=CN2)C3=CC(=CC4=C3N1C(=N4)C(F)F)C(=O)NC5=CC=C(C=C5)OC(Cl)(F)F
Isomeric SMILES C[C@@H]1COC2NC=NC=C2C3=C4N1C(=NC4=CC(=C3)C(=O)NC5=CC=C(OC(F)(F)Cl)C=C5)C(F)F
InChI InChI=1S/C23H18ClF4N5O3/c1-11-9-35-22-16(8-29-10-30-22)15-6-12(7-17-18(15)33(11)20(32-17)19(25)26)21(34)31-13-2-4-14(5-3-13)36-23(24,27)28/h2-8,10-11,19,22H,9H2,1H3,(H,29,30)(H,31,34)/t11-,22?/m1/s1
InChI Key IRJUOLZMONEIKV-FAYKFVSFSA-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
Database Links Click here for help
BindingDB Ligand 707185
PubChem CID 172538807
Search Google for chemical match using the InChIKey IRJUOLZMONEIKV-FAYKFVSFSA-N
Search Google for chemicals with the same backbone IRJUOLZMONEIKV
UniChem Compound Search for chemical match using the InChIKey IRJUOLZMONEIKV-FAYKFVSFSA-N
UniChem Connectivity Search for chemical match using the InChIKey IRJUOLZMONEIKV-FAYKFVSFSA-N