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HDAC6-IN-33

CAT: 0804-HY-161304-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-161304-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HDAC6-IN-33 (compound 6) is a selective and irreversible HDAC6 inhibitor with an IC50 of 193 nM. HDAC6-IN-33 shows no activity against HDAC1-4. HDAC6-IN-33 is a tight-binding HDAC6 inhibitor capable of inhibiting HDAC6 via a two-step slow-binding mechanism[1].
CAS Number
2444302-23-0
UNSPSC
12352005
Target
HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hdac6-in-33.html
Concentration
10mM
Purity
98.96
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
FC(F)C(O1)=NN=C1C(C=N2)=CN=C2NCC3=CC=CC=C3
Molecular Formula
C14H11F2N5O
Molecular Weight
303.27
References & Citations
[1]Beate König, et al. Difluoromethyl-1,3,4-oxadiazoles Are Selective, Mechanism-Based, and Essentially Irreversible Inhibitors of Histone Deacetylase 6. J Med Chem. 2023 Oct 12;66 (19) :13821-13837.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC6

Chemical Information

Hdac6-IN-33
CAS Number2444302-23-0
PubChem CID162351248
IUPAC NameN-benzyl-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
Molecular FormulaC14H11F2N5O
Molecular Weight303.27
XLogP2.2
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity335
SMILES
C1=CC=C(C=C1)CNC2=NC=C(C=N2)C3=NN=C(O3)C(F)F
InChI
InChI=1S/C14H11F2N5O/c15-11(16)13-21-20-12(22-13)10-7-18-14(19-8-10)17-6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18,19)
InChIKey
AWVDCEAYEQNKPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hdac6-IN-33
CAS: 2444302-23-0
CID: 162351248
Formula: C14H11F2N5O
MW: 303.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.27
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass303.09316632
Monoisotopic Mass303.09316632
Topological Polar Surface Area76.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity335
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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