revumenib   Click here for help

GtoPdb Ligand ID: 11882

Synonyms: SNDX-5613 | SNDX5613
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for revumenib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as an antineoplastic agent. It resolved to Syndax Pharmaceuticals' SNDX-5613 via a PubChem match on SMILES. SNDX-5613 inhbits the Menin-MLL protein-protein interaction, as a strategy that's being investigated to treat MLL-rearranged leukemias (such as ALL and AML) [1]. Menin inhibitors promote differentiation and apoptosis of MLL-rearranged AML cells in vitro.
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 9
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 116.35
Molecular weight 630.34
XLogP 4.69
No. Lipinski's rules broken 1
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(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(CC2)C[C@@H]1CC[C@H](CC1)NS(=O)(=O)CC)C(C)C
Isomeric SMILES C(C)S(=O)(=O)N[C@@H]1CC[C@H](CC1)CN1CCC2(CN(C2)c2ncncc2Oc2c(C(=O)N(C(C)C)CC)cc(cc2)F)CC1
InChI InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-
InChI Key FRVSRBKUQZKTOW-YOCNBXQISA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11657 revumenib
Synonyms Click here for help
SNDX-5613 | SNDX5613
Database Links Click here for help
CAS Registry No. 2169919-21-3 (source: WHO INN list)
ChEMBL Ligand CHEMBL4650827
GtoPdb PubChem SID 461663438
PubChem CID 132212657
RCSB PDB Ligand OQ4
Search Google for chemical match using the InChIKey FRVSRBKUQZKTOW-YOCNBXQISA-N
Search Google for chemicals with the same backbone FRVSRBKUQZKTOW
Search PubMed clinical trials revumenib
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UniChem Compound Search for chemical match using the InChIKey FRVSRBKUQZKTOW-YOCNBXQISA-N
UniChem Connectivity Search for chemical match using the InChIKey FRVSRBKUQZKTOW-YOCNBXQISA-N