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Carboxylesterase-IN-2

CAT: 0013-GTR19243621-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243621-01Size:500 mg
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Description
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.
CAS Number
2764748-88-9
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 50 mg/mL (183.60 mM; Ultrasonic)
Smiles
O=C1N2C (C=CC (SC3=CC (C) =C (C) C=C3) =N2) =NN1
Molecular Formula
C13H12N4OS
Molecular Weight
272.33
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

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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