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Chemical structure of KB-5492 anhydrous

GC60216

KB-5492 anhydrous

Also known as (E)-but-2-enedioic acid;(4-methoxyphenyl) 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetate

KB-5492 anhydrous is a potent and selective inhibitor of sigma receptor, inhibits specific [3H]1,3-di(2-tolyl)guanidine (DTG) binding to the sigma receptor with an IC50 of 3·15 μM

ChemicalCAS129200-10-8MW546.57FormulaC27H34N2O10
CAS number
129200-10-8
Molecular weight
546.57
Formula
C27H34N2O10
Solubility
DMSO: 250 mg/mL (457·40 mM)
InChIKey
JUOYRBCKLAPYBI-WLHGVMLRSA-N
Catalogue number
GC60216
Brand
GLPBIO
Computed properties PubChem CID 6439276 · TPSA 144 Ų · H-bond donors 2 · H-bond acceptors 12
TPSA
144 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
12
Heavy atoms
39

SMILES COC1=CC=C(C=C1)OC(=O)CN2CCN(CC2)CC3=CC(=C(C(=C3)OC)OC)OC.C(=C/C(=O)O)\C(=O)O

Computed descriptors from PubChem (CID 6439276), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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