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Carboxylesterase-IN-3

CAT: 0013-GTR19187674-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187674-01Size:1 mg
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Description
Carboxylesterase-IN-3 is a potent and selective Notum carboxylesterase inhibitor with an IC50 of ≤10 nM. This small molecule is a valuable research tool for investigating the role of Notum in Wnt signaling pathways, with applications in oncology research for both in vitro and in vivo studies.
CAS Number
2764748-92-5
Product Name Alternative
Carboxylesterase, bcatenin, beta-catenin, betacatenin, Wnt, Wnt/b-catenin, Wnt/betacatenin, Wnt/β-catenin, βcatenin
Field of Research
Metabolism Research, Signal Transduction, Stem Cell & Developmental Biology
Purity
97.37% (May vary between batches)
Solubility
DMSO:3.14 mg/mL (10.03 mM)
Smiles
O=C1N2C (C=CC (SC3=CC (Cl) =C (Cl) C=C3) =N2) =NN1
Molecular Formula
C11H6Cl2N4OS
Molecular Weight
313.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carboxylesterase-IN-3
CAS Number2764748-92-5
PubChem CID162394533
IUPAC Name6-(3,4-dichlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Molecular FormulaC11H6Cl2N4OS
Molecular Weight313.2
XLogP2.9
Topological Polar Surface Area82.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity493
SMILES
C1=CC(=C(C=C1SC2=NN3C(=NNC3=O)C=C2)Cl)Cl
InChI
InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18)
InChIKey
DYBIDXYUMDMCON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carboxylesterase-IN-3
CAS: 2764748-92-5
CID: 162394533
Formula: C11H6Cl2N4OS
MW: 313.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.2
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass311.9639374
Monoisotopic Mass311.9639374
Topological Polar Surface Area82.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity493
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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