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HDAC6 degrader-3

CAT: 0931-T75018-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T75018-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2785404-83-1
Target
PROTACs, HDAC
Related Pathways
PROTAC, Chromatin/Epigenetic, DNA Damage/DNA Repair
Bioactivity
HDAC6 degrader-3, a selective and potent degrader of HDAC6 through ternary complex formation and the ubiquitin-proteasome pathway, exhibits a DC50 value of 19.4 nM. With IC50 values of 4.54 nM for HDAC6 and 0.647 μM for HDAC1, it effectively induces robust hyperacetylation of α-tubulin [1].
Smiles
C(C(O)=O)(F)(F)F.O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2OCC(NCCCCCCCC(NC=4C=C5C(=CC4)N(CC6=C(F)C=C(C(NO)=O)C=C6)C(C)=N5)=O)=O
Molecular Formula
C41H41F4N7O11
Molecular Weight
883.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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