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AES-135

CAT: 0804-HY-114483-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-114483-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AES-135, a hydroxamic acid-based pan-HDAC inhibitor, prolongs survival in an orthotopic mouse model of pancreatic cancer. AES-135 inhibits HDAC3, HDAC6, HDAC8, and HDAC11 with IC50s ranging from 190-1100 nM[1].
CAS Number
2361659-61-0
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/AES-135.html
Concentration
10mM
Purity
98.21
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(C)(C)C1=CC=C(CN(C(CN(CC2=C(F)C(F)=C(F)C(F)=C2F)S(=O)(C3=CC=C(F)C=C3)=O)=O)C4=CC=C(C(NO)=O)C=C4)C=C1
Molecular Formula
C33H29F6N3O5S
Molecular Weight
693.66
References & Citations
[1]Shouksmith AE, et al. Identification and Characterization of AES-135, a Hydroxamic Acid-Based HDAC Inhibitor That Prolongs Survival in an Orthotopic Mouse Model of Pancreatic Cancer. J Med Chem. 2019 Mar 14;62 (5) :2651-2665.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC11; HDAC3; HDAC6; HDAC8

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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Alternative Products

CatalogName
LUD65961-01AES-135
A19087-25AES-135 25mg
A19087-10AES-135 10mg
A19087-1AES-135 1mg
A19087-100AES-135 100mg
A19087-5AES-135 5mg
A19087-50AES-135 50mg
A19087-10mM-DAES-135 10mM * 1mL in DMSO
MBS200558-01AES
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