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Chemical structure of YHO-13351

GC32114

YHO-13351

Also known as [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;methanesulfonic acid

YHO-13351 is the prodrug of YHO-13177, which is a potent and specific inhibitor of BCRP

ChemicalCAS1346753-00-1MW579.73FormulaC27H37N3O7S2
CAS number
1346753-00-1
Molecular weight
579.73
Formula
C27H37N3O7S2
Solubility
DMSO ： ≥ 38 mg/mL (65·55 mM)
InChIKey
XOEIHKAPFXUACW-QMGGKDRNSA-N
Catalogue number
GC32114
Brand
GLPBIO
Computed properties PubChem CID 53344604 · TPSA 166 Ų · H-bond donors 1 · H-bond acceptors 11
TPSA
166 Ų
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
11
Heavy atoms
39

SMILES CCN(CC)CC(=O)OC1CCN(CC1)C2=CC=C(S2)/C=C(\C#N)/C3=CC(=C(C=C3)OC)OC.CS(=O)(=O)O

Computed descriptors from PubChem (CID 53344604), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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