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HDAC6-IN-21

CAT: 0804-HY-156258-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156258-01Size:5 mg
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Description
HDAC6-IN-21 (compound 13) is airreversibleinhibitor of histonedeacetylase 6 (HDAC6) [1].
CAS Number
2920929-76-4
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-21.html
Purity
99.44
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=C(C1=CN=C(NCC2=CC=CC=C2)N=C1)NNC(C(F)F)=O
Molecular Formula
C14H13F2N5O2
Molecular Weight
321.28
References & Citations
[1]König B, et al. Difluoromethyl-1,3,4-oxadiazoles Are Selective, Mechanism-Based, and Essentially Irreversible Inhibitors of Histone Deacetylase 6. J Med Chem. 2023;66 (19) :13821-13837.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hdac6-IN-21
CAS Number2920929-76-4
PubChem CID168510205
IUPAC Name2-(benzylamino)-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
Molecular FormulaC14H13F2N5O2
Molecular Weight321.28
XLogP1.7
Topological Polar Surface Area96
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity397
SMILES
C1=CC=C(C=C1)CNC2=NC=C(C=N2)C(=O)NNC(=O)C(F)F
InChI
InChI=1S/C14H13F2N5O2/c15-11(16)13(23)21-20-12(22)10-7-18-14(19-8-10)17-6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,20,22)(H,21,23)(H,17,18,19)
InChIKey
WAERNYVSQGAOPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hdac6-IN-21
CAS: 2920929-76-4
CID: 168510205
Formula: C14H13F2N5O2
MW: 321.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.28
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass321.10373100
Monoisotopic Mass321.10373100
Topological Polar Surface Area96 Ų
Heavy Atom Count23
Formal Charge0
Complexity397
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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