bleximenib   Click here for help

GtoPdb Ligand ID: 12866

Synonyms: Compound A [WO2022237720]
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.
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 CDK toolkit. 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
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.

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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-6-[2-methoxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
Synonyms Click here for help
Compound A [WO2022237720]
Database Links Click here for help
GtoPdb PubChem SID 485205987
PubChem CID 156498110
Search Google for chemical match using the InChIKey PDUGAXSIWNMIBQ-HHHXNRCGSA-N
Search Google for chemicals with the same backbone PDUGAXSIWNMIBQ
UniChem Compound Search for chemical match using the InChIKey PDUGAXSIWNMIBQ-HHHXNRCGSA-N
UniChem Connectivity Search for chemical match using the InChIKey PDUGAXSIWNMIBQ-HHHXNRCGSA-N