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PKM2-IN-1

CAT: 0804-HY-103617-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103617-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PKM2-IN-1 (compound 3k) is a pyruvate kinase M2 (PKM2) inhibitor with an IC50 of 2.95 μM[1].
CAS Number
94164-88-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Pyruvate Kinase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/PKM2-IN-1.html
Concentration
10mM
Purity
99.79
Solubility
DMSO : 4 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
S=C(N1CCCCC1)SCC(C2=O)=C(C)C(C3=C2C=CC=C3)=O
Molecular Formula
C18H19NO2S2
Molecular Weight
345.48
Precautions
H302, H315, H319, H335
References & Citations
[1]Ning X, et al. Discovery of novel naphthoquinone derivatives as inhibitors of the tumor cell specific M2 isoform of pyruvate kinase. Eur J Med Chem. 2017 Sep 29;138:343-352.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pkm2-IN-1
CAS Number94164-88-2
PubChem CID131698387
IUPAC Name(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
Molecular FormulaC18H19NO2S2
Molecular Weight345.5
XLogP3.5
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity549
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3
InChI
InChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKey
STAFOGVMELKGRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pkm2-IN-1
CAS: 94164-88-2
CID: 131698387
Formula: C18H19NO2S2
MW: 345.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.5
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass345.08572120
Monoisotopic Mass345.08572120
Topological Polar Surface Area94.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
UDA16488-01PKM2-IN-1
50295PKM2 (PKM2/Variant 1), His-tag
A20086-25PKM2-IN-1 25mg
A20086-10PKM2-IN-1 10mg
A20086-50PKM2-IN-1 50mg
GTR19220901-01PKM2/PDK1-IN-1
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A20086-500PKM2-IN-1 500mg
A20086-200PKM2-IN-1 200mg
A20086-2PKM2-IN-1 2mg

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