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HDAC6 degrader-3

CAT: 0804-HY-152134-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-152134-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HDAC6 degrader-3 is a potent and selective HDAC6 degrader via ternary complex formation and the ubiquitin-proteasome pathway with a DC50 value of 19.4 nM. HDAC6 degrader-3 has IC50s of 4.54 nM and 0.647 μM for HDAC6 and HDAC1, respectively. HDAC6 degrader-3 causes strong hyperacetylation of α-tubulin[1].
CAS Number
2785404-83-1
UNSPSC
12352005
Target
HDAC; PROTACs
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hdac6-degrader-3.html
Purity
98.12
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(CCCCCCCNC(COC1=CC=CC(C(N2C3CCC(NC3=O)=O)=O)=C1C2=O)=O)NC4=CC5=C(C=C4)N(C(C)=N5)CC6=C(C=C(C=C6)C(NO)=O)F.FC(F)(F)C(O)=O
Molecular Formula
C41H41F4N7O11
Molecular Weight
883.80
References & Citations
[1]Laura Sinatra, et al. Solid-Phase Synthesis of Cereblon-Recruiting Selective Histone Deacetylase 6 Degraders (HDAC6 PROTACs) with Antileukemic Activity. J Med Chem. 2022 Dec 22;65 (24) :16860-16878.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon; HDAC1; HDAC6

Chemical Information

HDAC6 degrader-3
CAS Number2785404-83-1
PubChem CID166642469
IUPAC Name4-[[5-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octanoylamino]-2-methylbenzimidazol-1-yl]methyl]-3-fluoro-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
Molecular FormulaC41H41F4N7O11
Molecular Weight883.8
Topological Polar Surface Area255
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Heavy Atom Count63
Formal Charge0
Complexity1570
SMILES
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(=O)NO)F)C=CC(=C2)NC(=O)CCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C39H40FN7O9.C2HF3O2/c1-22-42-28-19-25(13-14-29(28)46(22)20-24-12-11-23(18-27(24)40)36(51)45-55)43-32(48)10-5-3-2-4-6-17-41-34(50)21-56-31-9-7-8-26-35(31)39(54)47(38(26)53)30-15-16-33(49)44-37(30)52;3-2(4,5)1(6)7/h7-9,11-14,18-19,30,55H,2-6,10,15-17,20-21H2,1H3,(H,41,50)(H,43,48)(H,45,51)(H,44,49,52);(H,6,7)
InChIKey
YHRIRNOBNMKZIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of HDAC6 degrader-3
CAS: 2785404-83-1
CID: 166642469
Formula: C41H41F4N7O11
MW: 883.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight883.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count16
Exact Mass883.28001780
Monoisotopic Mass883.28001780
Topological Polar Surface Area255 Ų
Heavy Atom Count63
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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