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PDK4-IN-1 hydrochloride - 99%, high purity , CAS No.2310262-11-2

COA COA
In stock
Item Number
P647271
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P647271-1mg
1mg
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$69.90
P647271-5mg
5mg
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$179.90
P647271-25mg
25mg
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$599.90
P647271-100mg
100mg
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Basic Description

Specifications & Purity Moligand™, ≥99%
Biochemical and Physiological Mechanisms PDK4-IN-1 hydrochloride is an anthraquinone derivative and a potent and orally active pyruvate dehydrogenase kinase 4 (PDK4) inhibitor with an IC 50 value of 84 nM. PDK4-IN-1 hydrochloride potently represses cellular transformation and cellular proliferat
Storage Temp Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Product Description

PDK4-IN-1 hydrochloride is an anthraquinone derivative and a potent and orally active pyruvate dehydrogenase kinase 4 (PDK4) inhibitor with an IC 50 value of 84 nM. PDK4-IN-1 hydrochloride potently represses cellular transformation and cellular proliferation and induces apoptosis . PDK4-IN-1 hydrochloride has antidiabetic, anticancer and anti-allergic activity

In Vitro

PDK4-IN-1 (Compound 8c; 50 μM; 0-72 hours; HCT116 and RKO cells) treatment significantly impedes the proliferation of human colon cancer cell lines, HCT116 and RKO. The colony formation efficiency in HCT116 and RKO cells Is significantly reduced after treatment of PDK4-IN-1. PDK4-IN-1 (Compound 8c; 10-50 μM; 24 hours; HCT116 and RKO cells) treatment dose-dependently increased apoptosis. PDK4-IN-1 (Compound 8c; 10 μM; 24 hours; HEK293T cells) treatment inhibits phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α. 10 μM of PDK4-IN-1 (Compound 8c) significantly increases p-Akt in AML12 cells. PDK4-IN-1 (compound 8c)-induced phosphorylation of p53 on serine 15 is a dose-dependent response in both HCT116 and RKO cells. PDK4-IN-1 decreases the expression of BCL-xL and increases the expression of BAX. Cleavage of PARP1 and caspase 3 are increased by PDK4-IN-1. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: HCT116 and RKO cells Concentration: 50 μM Incubation Time: 0 hour, 24 hours, 48 hours, 72hours Result: Significantly impeded the proliferation of human colon cancer cell lines, HCT116 and RKO. Apoptosis AnalysisCell Line: HCT116 and RKO cells Concentration: 10 μM, 25 μM, 50 μM Incubation Time: 24 hours Result: Dose-dependently increased apoptosis. Western Blot AnalysisCell Line: HEK293T human embryonic kidney cells Concentration: 10 μM Incubation Time: 24 hours Result: Inhibited phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α.

In Vivo

PDK4-IN-1 (Compound 8c; 100 mg/kg; oral administration; daily; for 1 week; C57BL/6J mice) treatment significantly improves glucose tolerance . Pre-incubation with PDK4-IN-1 (compound 8c) dose-dependently inhibits the release of β-hexosaminidase from IgE/antigen-activated BMMCs, showing that the absorbance values are 0.26, 0.20, and 0.126 in IgE/Ag, 10 μM, and 20 μM PDK4-IN-1-treated BMMCs . The pharmacokinetic (PK) profiles of PDK4-IN-1 (compound 8c) are evaluated in rat. PDK4-IN-1 shows good bioavailability (64%), long half-life (>7 h), and moderate clearance (CL of 0.69) in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: C57BL/6J mice (8-week old) fed with high-fat diet Dosage: 100 mg/kg Administration: Oral administration; daily; for 1 week Result: Significantly improved glucose tolerance.

Form:Solid

IC50& Target:IC50: 84 nM (Pyruvate dehydrogenase kinase 4 (PDK4))

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Anthracenes
Subclass Anthraquinones
Intermediate Tree Nodes Not available
Direct Parent Anthraquinones
Alternative Parents Phenylpyrazoles  Aryl ketones  Piperidines  Alpha-branched alpha,beta-unsaturated ketones  Heteroaromatic compounds  Enones  Acryloyl compounds  Hydrazones  Dialkylamines  Azacyclic compounds  Organopnictogen compounds  Organic oxides  Hydrochlorides  Hydrocarbon derivatives  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Anthraquinone - 9,10-anthraquinone - Phenylpyrazole - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Piperidine - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Pyrazole - Enone - Azole - Acryloyl-group - Ketone - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrazone - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
External Descriptors Not available

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RKO (1376 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HCT-116 (91556 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HFL1 (586 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHO-K1 (1115 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Vero (26788 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NIH3T3 (5395 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
L929 (3802 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mast cell (119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione;hydrochloride
INCHI InChI=1S/C22H19N3O2.ClH/c26-21-17-4-1-2-5-18(17)22(27)20-16(6-3-7-19(20)21)14-12-24-25(13-14)15-8-10-23-11-9-15;/h1-7,12-13,15,23H,8-11H2;1H
InChIKey ZIMLKZKPNALXKK-UHFFFAOYSA-N
Smiles C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl
Isomeric SMILES C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl
Alternate CAS 2310262-10-1
Molecular Weight 393.87

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Solubility DMSO : 125 mg/mL (317.36 mM; Need ultrasonic)
Sensitivity Moisture sensitive
Molecular Weight 393.900 g/mol
XLogP3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 2
Exact Mass 393.124 Da
Monoisotopic Mass 393.124 Da
Topological Polar Surface Area 64.000 Ų
Heavy Atom Count 28
Formal Charge 0
Complexity 588.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 2

Solution Calculators

Reviews

Customer Reviews

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