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Chemical structure of T-518

GC75737

T-518

Also known as N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide

T-518 is an orally active, selective, and blood-brain barrier permeable HDAC6 inhibitor with an IC50 value of 36 nM for human HDAC6

ChemicalCAS2276680-91-0MW495.35FormulaC19H16F7N5O3
CAS number
2276680-91-0
Molecular weight
495.35
Formula
C19H16F7N5O3
Solubility
DMSO： 200 mg/mL (403·75 mM; ultrasonic and warming and heat to 60°C)
InChIKey
OTPOPNFYEGYICX-ZYHUDNBSSA-N
Catalogue number
GC75737
Brand
GLPBIO
Computed properties PubChem CID 137472644 · XLogP 2.5 · TPSA 101 Ų · H-bond donors 1
XLogP
2.5
TPSA
101 Ų
H-bond donors
1
H-bond acceptors
13
Rotatable bonds
5
Heavy atoms
34

SMILES C1CC[C@H]([C@@H](C1)NC(=O)C(C(F)(F)F)(F)F)N2CC3=C(C2=O)C=C(C=N3)C4=NN=C(O4)C(F)F

Computed descriptors from PubChem (CID 137472644), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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