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LDHA/PDKs-IN-2

CAT: 0804-HY-146978Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146978Size:1 Each
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Description
LDHA/PDKs-IN-2 (compound 20k) is a potent and dual inhibitor of PDKs and LDHA with IC50s of 1.6 and 0.7 μM, respectively. LDHA/PDKs-IN-2 reduces A549 cell proliferation with an EC50 of 15.7 μM and decreases the lactate formation, and increases oxygen consumption. LDHA/PDKs-IN-2 has the potential for the research of cancer diseases[1].
CAS Number
2490699-44-8
UNSPSC
12352005
Target
PDK-1
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ldha-pdks-in-2.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C(C=CO1)=O)OCCN2CCN(CC2)C(C3=CC=CO3)=O
Molecular Formula
C17H20N2O5
Molecular Weight
332.35
References & Citations
[1]Xiang S, et al. Development of dual inhibitors targeting pyruvate dehydrogenase kinases and human lactate dehydrogenase A: High-throughput virtual screening, synthesis and biological validation. Eur J Med Chem. 2020;203:112579.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

LDHA/PDKs-IN-2
CAS Number2490699-44-8
PubChem CID162657390
IUPAC Name3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
Molecular FormulaC17H20N2O5
Molecular Weight332.4
XLogP1
Topological Polar Surface Area72.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity549
SMILES
CC1=C(C(=O)C=CO1)OCCN2CCN(CC2)C(=O)C3=CC=CO3
InChI
InChI=1S/C17H20N2O5/c1-13-16(14(20)4-11-22-13)24-12-9-18-5-7-19(8-6-18)17(21)15-3-2-10-23-15/h2-4,10-11H,5-9,12H2,1H3
InChIKey
ZPAXPXPEMPOWGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LDHA/PDKs-IN-2
CAS: 2490699-44-8
CID: 162657390
Formula: C17H20N2O5
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass332.13722174
Monoisotopic Mass332.13722174
Topological Polar Surface Area72.2 Ų
Heavy Atom Count24
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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