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Chemical structure of TSPO ligand-2

GC65159

TSPO ligand-2

Also known as [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

TSPO ligand-2 is a ligand of AUTAC1· AUTAC1 contains an p-fluorobenzylguanine (FBnG) and a Fumagillol moiety, which can silence endogenous MetAP2 in HeLa cells

ChemicalCAS1160640-95-8MW447.48FormulaC23H29NO8
CAS number
1160640-95-8
Molecular weight
447.48
Formula
C23H29NO8
Solubility
DMSO ： 50 mg/mL (111·74 mM; ultrasonic and warming and heat to 70°C)
InChIKey
APRLZHSZVREOFG-HUCDYXQFSA-N
Catalogue number
GC65159
Brand
GLPBIO
Computed properties PubChem CID 57735815 · XLogP 4.1 · TPSA 116 Ų · H-bond donors 0
XLogP
4.1
TPSA
116 Ų
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
32

SMILES CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)OC4=CC=C(C=C4)[N+](=O)[O-])OC)C

Computed descriptors from PubChem (CID 57735815), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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