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PTP1B-IN-3

CAT: 0804-HY-15133-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15133-01Size:1 mg
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Description
PTP1B-IN-3 is a potent and orally active PTP1B inhibitor with IC50s of 120 nM for both PTP1B and TCPTP. PTP1B-IN-3 has antidiabetic and anticancer effects[1][2].
CAS Number
809272-64-8
UNSPSC
12352005
Target
Phosphatase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/PTP1B-IN-3.html
Purity
99.35
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
BrC1=C(C(F)(P(O)(O)=O)F)C=C2C(C=CC(C#N)=C2)=C1
Molecular Formula
C12H7BrF2NO3P
Molecular Weight
362.06
References & Citations
[1]Patel D, .Discovery of orally active, potent, and selective benzotriazole-based PTP1B inhibitors. ChemMedChem. 2011 Jun 6; 6 (6) :1011-6.|[2]Yongxin Han, et al. Discovery of [ (3-bromo-7-cyano-2-naphthyl) (difluoro) methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor. Bioorg Med Chem Lett. 2008 Jun 1;18 (11) :3200-5.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

((3-Bromo-7-cyano-2-naphthyl)(difluoro)methyl)phosphonic acid

[(3-bromo-7-cyano-2-naphthalenyl)-difluoromethyl]phosphonic acid is a member of naphthalenes.

CAS Number809272-64-8
PubChem CID24857885
IUPAC Name[(3-bromo-7-cyanonaphthalen-2-yl)-difluoromethyl]phosphonic acid
Molecular FormulaC12H7BrF2NO3P
Molecular Weight362.06
XLogP2.3
Topological Polar Surface Area81.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity475
SMILES
C1=CC2=CC(=C(C=C2C=C1C#N)C(F)(F)P(=O)(O)O)Br
InChI
InChI=1S/C12H7BrF2NO3P/c13-11-5-8-2-1-7(6-16)3-9(8)4-10(11)12(14,15)20(17,18)19/h1-5H,(H2,17,18,19)
InChIKey
BWJOQFMMTKEZGA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ((3-Bromo-7-cyano-2-naphthyl)(difluoro)methyl)phosphonic acid
CAS: 809272-64-8
CID: 24857885
Formula: C12H7BrF2NO3P
MW: 362.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.06
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass360.93150
Monoisotopic Mass360.93150
Topological Polar Surface Area81.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity475
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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