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HDAC6-IN-39

CAT: 0804-HY-160845Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160845Size:1 Each
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Description
HDAC6-IN-39 (Compound I-132) is an inhibitor for HDAC6 with IC50 of 0.0096 μM[1].
CAS Number
2653255-56-0
UNSPSC
12352005
Target
HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/hdac6-in-39.html
Smiles
O=S(N(CC1=NC=C(C2=NN=C(C(F)F)O2)S1)C3=CC(OCC(F)F)=CN=C3)(CC)=O
Molecular Formula
C16H15F4N5O4S2
Molecular Weight
481.45
References & Citations
[1]MANDEGAR MA, et al., Hdac6 inhibitors for use in the treatment of dilated cardiomyopathy. WO2022226388.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC6

Chemical Information

Hdac6-IN-39
CAS Number2653255-56-0
PubChem CID156525435
IUPAC NameN-[5-(2,2-difluoroethoxy)-3-pyridinyl]-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]ethanesulfonamide
Molecular FormulaC16H15F4N5O4S2
Molecular Weight481.4
XLogP1.9
Topological Polar Surface Area148
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity675
SMILES
CCS(=O)(=O)N(CC1=NC=C(S1)C2=NN=C(O2)C(F)F)C3=CC(=CN=C3)OCC(F)F
InChI
InChI=1S/C16H15F4N5O4S2/c1-2-31(26,27)25(9-3-10(5-21-4-9)28-8-12(17)18)7-13-22-6-11(30-13)15-23-24-16(29-15)14(19)20/h3-6,12,14H,2,7-8H2,1H3
InChIKey
DGWCKQKCCVWOSQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hdac6-IN-39
CAS: 2653255-56-0
CID: 156525435
Formula: C16H15F4N5O4S2
MW: 481.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.4
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass481.05015897
Monoisotopic Mass481.05015897
Topological Polar Surface Area148 Ų
Heavy Atom Count31
Formal Charge0
Complexity675
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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