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Carboxylesterase-IN-2

CAT: 1410-M36936-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M36936-01Size:5 mg
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Description
Carboxylesterase-IN-2 is a potent Carboxylesterase Notum inhibitor (IC50 <= 10 nM) .Carboxylesterase-IN-2 has potential for the study of cancer diseases.
CAS Number
2764748-88-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
272.33
Molecular Formula
C13H12N4OS
Notes
Research use only, not for human use.
Receptor
Wnt/beta-catenin | Lipid

Chemical Information

Carboxylesterase-IN-2
CAS Number2764748-88-9
PubChem CID163196272
IUPAC Name6-(3,4-dimethylphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Molecular FormulaC13H12N4OS
Molecular Weight272.33
XLogP2.3
Topological Polar Surface Area82.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity485
SMILES
CC1=C(C=C(C=C1)SC2=NN3C(=NNC3=O)C=C2)C
InChI
InChI=1S/C13H12N4OS/c1-8-3-4-10(7-9(8)2)19-12-6-5-11-14-15-13(18)17(11)16-12/h3-7H,1-2H3,(H,15,18)
InChIKey
ZODAMEZBCMGEGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carboxylesterase-IN-2
CAS: 2764748-88-9
CID: 163196272
Formula: C13H12N4OS
MW: 272.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.33
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass272.07318219
Monoisotopic Mass272.07318219
Topological Polar Surface Area82.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity485
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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