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Chemical structure of Carboxylesterase-IN-2

GC65165

Carboxylesterase-IN-2

Also known as 6-(3,4-dimethylphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Carboxylesterase-IN-2 (compound 4u) is a potent inhibitor of Carboxylesterase Notum with an IC50 less than or equal to 10 nM· Notum is a negative regulator of Wnt signaling acting through the hydrolysis of a palmitoleoylate ester, which is required for Wnt activity· Carboxylesterase-IN-2 has the potential for the research of cancer disease

ChemicalCAS2764748-88-9MW272.33FormulaC13H12N4OS
CAS number
2764748-88-9
Molecular weight
272.33
Formula
C13H12N4OS
InChIKey
ZODAMEZBCMGEGI-UHFFFAOYSA-N
Catalogue number
GC65165
Brand
GLPBIO
Computed properties PubChem CID 163196272 · XLogP 2.3 · TPSA 82.4 Ų · H-bond donors 1
XLogP
2.3
TPSA
82.4 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
19

SMILES CC1=C(C=C(C=C1)SC2=NN3C(=NNC3=O)C=C2)C

Computed descriptors from PubChem (CID 163196272), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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