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Chemical structure of PKM2-IN-1

GC32738

PKM2-IN-1

Also known as (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate

PKM2-IN-1 is a pyruvate kinase M2 (PKM2) inhibitor with an IC50 of 2·95μM

ChemicalCAS94164-88-2MW345.48FormulaC18H19NO2S2
CAS number
94164-88-2
Molecular weight
345.48
Formula
C18H19NO2S2
Solubility
DMSO ： 5·56 mg/mL (16·09 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
STAFOGVMELKGRI-UHFFFAOYSA-N
Catalogue number
GC32738
Brand
GLPBIO
Computed properties PubChem CID 131698387 · XLogP 3.5 · TPSA 94.8 Ų · H-bond donors 0
XLogP
3.5
TPSA
94.8 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
23

SMILES CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3

Computed descriptors from PubChem (CID 131698387), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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