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AES-135

CAT: 0013-GTR19177620-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177620-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AES-135 is a potent small molecule inhibitor of HDAC3, HDAC6, and HDAC11 with IC50 values of 654, 190, and 636 nM, respectively. It exhibits anti-tumor activity and is a useful research tool for studying epigenetics and oncology in both cellular and animal models of cancer.
CAS Number
2361659-61-0
Product Name Alternative
AES135, AES-135, AES 135, anti-tumor, inhibit, pancreatic, Inhibitor, HDAC, HDAC11, HDAC3, HDAC6, Histone deacetylases
Field of Research
Epigenetics & Chromatin, Molecular Biology
Purity
97.72% (May vary between batches)
Solubility
DMSO:100 mg/mL (144.16 mM) ;10% DMSO+90% Corn Oil:3.3 mg/mL (4.76 mM)
Smiles
CC (C) (C) c1ccc (CN (C (=O) CN (Cc2c (F) c (F) c (F) c (F) c2F) S (=O) (=O) c2ccc (F) cc2) c2ccc (cc2) C (=O) NO) cc1
Molecular Formula
C33H29F6N3O5S
Molecular Weight
693.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-((4-tert-butylphenyl)methyl-(2-((4-fluorophenyl)sulfonyl-((2,3,4,5,6-pentafluorophenyl)methyl)amino)acetyl)amino)-N-hydroxybenzamide
CAS Number2361659-61-0
PubChem CID137628685
IUPAC Name4-[(4-tert-butylphenyl)methyl-[2-[(4-fluorophenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide
Molecular FormulaC33H29F6N3O5S
Molecular Weight693.7
XLogP6.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count48
Formal Charge0
Complexity1170
SMILES
CC(C)(C)C1=CC=C(C=C1)CN(C2=CC=C(C=C2)C(=O)NO)C(=O)CN(CC3=C(C(=C(C(=C3F)F)F)F)F)S(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)
InChIKey
LTRKEOBJRDKIHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((4-tert-butylphenyl)methyl-(2-((4-fluorophenyl)sulfonyl-((2,3,4,5,6-pentafluorophenyl)methyl)amino)acetyl)amino)-N-hydroxybenzamide
CAS: 2361659-61-0
CID: 137628685
Formula: C33H29F6N3O5S
MW: 693.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass693.17321118
Monoisotopic Mass693.17321118
Topological Polar Surface Area115 Ų
Heavy Atom Count48
Formal Charge0
Complexity1170
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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