bleximenib   Click here for help

GtoPdb Ligand ID: 12866

Synonyms: Compound A [WO2022237720] | JNJ-75276617 | JNJ75276617
Compound class: Synthetic organic
Comment: The structure for bleximenib was obtained from proposed INN list 129 (August 2023). This maps to a PubChem CID that describes it as a menin-mixed-lineage leukemia 1 (menin-MLL) inhibitor. The compound is claimed in patent WO2022237720A1 (Janssen, Johnson & Johnson), for potential to treat hematological malignancies (in combination with a BCL-2 inhibitor) [1]. This class of agents disrupts the interaction between MLL oncoproteins (re-arranged MLL fusion proteins that are found in aggressive human acute leukemias) and the tumour suppressor protein menin (MEN1, O00255). Menin is an essential oncogenic co-factor for the leukemogenicity of MLL fusion proteins. The INN was subsequently mapped to the company code JNJ-75276617 [2].

bleximenib is commercially available from our sponsors

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 10
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 85.57
Molecular weight 599.78
XLogP 4.14
No. Lipinski's rules broken 2

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 CCN(C(C)C)C(=O)C1=CC(=CC=C1OC2=NN=CN=C2N3CCC4(C3)CN(C4)[C@H](CCCN(C)CCOC)C(C)C)F
Isomeric SMILES C(C)N(C(C1=C(C=CC(=C1)F)OC2=C(N=CN=N2)N3CC4(CN(C4)[C@@H](C(C)C)CCCN(C)CCOC)CC3)=O)C(C)C
InChI InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1
InChI Key PDUGAXSIWNMIBQ-HHHXNRCGSA-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