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CDK/HDAC-IN-3

CAT: 0804-HY-149819-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149819-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDK/HDAC-IN-3 is an orally active HDACs/CDKs dual inhibitor. CDK/HDAC-IN-3 has potent and selective inhibition of CDK9, CDK12, CDK13, HDAC1, HDAC2 and HDAC3 with IC50 values of 98.32 nM, 98.85 nM, 100 nM, 62.12 nM, 93.28nM and 82.87 nM. CDK/HDAC-IN-3 can be used for the acute myeloid leukemia (AML) [1].
CAS Number
2944087-54-9
UNSPSC
12352005
Target
CDK; HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cdk-hdac-in-3.html
Purity
99.60
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
NC1=C(C=CC=C1)NC(C2=CC=C(C=C2)NC(C3=NNC=C3NC(C4=C(C=CC=C4Cl)Cl)=O)=O)=O
Molecular Formula
C24H18Cl2N6O3
Molecular Weight
509.34
References & Citations
[1]Liu Y, et al. Discovery of novel and bioavailable histone deacetylases and cyclin-dependent kinases dual inhibitor to impair the stemness of leukemia cells. Eur J Med Chem. 2023;249:115140.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cdk/hdac-IN-3
CAS Number2944087-54-9
PubChem CID168355554
IUPAC NameN-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
Molecular FormulaC24H18Cl2N6O3
Molecular Weight509.3
XLogP4.2
Topological Polar Surface Area142
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity756
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=NN3)NC(=O)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C24H18Cl2N6O3/c25-15-4-3-5-16(26)20(15)23(34)31-19-12-28-32-21(19)24(35)29-14-10-8-13(9-11-14)22(33)30-18-7-2-1-6-17(18)27/h1-12H,27H2,(H,28,32)(H,29,35)(H,30,33)(H,31,34)
InChIKey
DMHUURDTAWQEKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk/hdac-IN-3
CAS: 2944087-54-9
CID: 168355554
Formula: C24H18Cl2N6O3
MW: 509.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.3
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass508.0817438
Monoisotopic Mass508.0817438
Topological Polar Surface Area142 Ų
Heavy Atom Count35
Formal Charge0
Complexity756
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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