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Chemical structure of AES-135

GC65330

AES-135

Also known as 4-[(4-tert-butylphenyl)methyl-[2-[(4-fluorophenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide

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

ChemicalCAS2361659-61-0MW693.66FormulaC33H29F6N3O5S
CAS number
2361659-61-0
Molecular weight
693.66
Formula
C33H29F6N3O5S
Solubility
DMSO ： 100 mg/mL (144·16 mM; Need ultrasonic)
InChIKey
LTRKEOBJRDKIHB-UHFFFAOYSA-N
Catalogue number
GC65330
Brand
GLPBIO
Computed properties PubChem CID 137628685 · XLogP 6.2 · TPSA 115 Ų · H-bond donors 2
XLogP
6.2
TPSA
115 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
11
Heavy atoms
48

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

Computed descriptors from PubChem (CID 137628685), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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