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PTP1B-IN-3 , CAS No.809272-64-8

COA

Cas Number: 809272-64-8
Molecular Weight: 396.12
PubChem CID: 24857885

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Item Number

P650521

Grouped product items
SKU	Size	Availability	Price
P650521-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$850.90
P650521-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,500.90
P650521-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,400.90

View related series

Glucose Metabolism (1943) Metabolic Enzyme/Protease (4860) Phosphatase (222)

Basic Description

Biochemical and Physiological Mechanisms	PTP1B-IN-3 is a potent and orally active PTP1B inhibitor with IC 50 s of 120 nM for both PTP1B and TCPTP. PTP1B-IN-3 has antidiabetic and anticancer effects.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	PTP1B-IN-3 is a potent and orally active PTP1B inhibitor with IC 50 s of 120 nM for both PTP1B and TCPTP. PTP1B-IN-3 has antidiabetic and anticancer effects In Vivo In diet-induced obese (DIO) mice, PTP1B-IN-3 (compounds 3g) exhibits dose dependent inhibition (60%, 80% and 100% inhibition at 1, 3 and 10 mg/kg, respectively) of glucose excursion when given orally 2 h before oral glucose challenge with an estimated ED 50 of 0.8 mg/kg . In the NDL2 Ptpn1 transgenic mice, PTP1B-IN-3 (compounds 3g; orally; 30 mg/kg for 21 days) shows a significant delay in the onset of tumor development in NDL2 Ptpn1 +/+ mice, extending the median tumor free days (T50) from 28 days to 75 days . In diet-induced obese (DIO) mice, PTP1B-IN-3 (compounds 3g) exhibits good oral bioavailability (F of 24%), slow clearance (CL of 0.71 mL/kg/min), and good elimination half live (t 1/2 of 6 h). The oral bioavailability in higher species such as rats (F of 4%) and squirrel monkeys (F of 2%) are substantially lower but excellent exposures are achieved with oral dosing . MCE has not independently confirmed the accuracy of these methods. They are for reference only. IC50& Target:IC50: 120 nM (PTP1B), 120 nM (TCPTP)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Naphthalenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Aryl bromides Organic phosphonic acids Nitriles Organopnictogen compounds Organophosphorus compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Naphthalene - Aryl bromide - Aryl halide - Organophosphonic acid - Organophosphonic acid derivative - Nitrile - Carbonitrile - Organophosphorus compound - Organonitrogen compound - Organofluoride - Organobromide - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTPN2 Tchem Tyrosine-protein phosphatase non-receptor type 2 (1 Activities)

Discover Target: PTPN2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTPN1 Tchem Tyrosine-protein phosphatase non-receptor type 1 (3 Activities)

Discover Target: PTPN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTPRC Tchem Leukocyte common antigen (2317 Activities)

Discover Target: PTPRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[(3-bromo-7-cyanonaphthalen-2-yl)-difluoromethyl]phosphonic acid
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
Smiles	C1=CC2=CC(=C(C=C2C=C1C#N)C(F)(F)P(=O)(O)O)Br
Isomeric SMILES	C1=CC2=CC(=C(C=C2C=C1C#N)C(F)(F)P(=O)(O)O)Br
PubChem CID	24857885
Molecular Weight	396.12

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	362.060 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	360.932 Da
Monoisotopic Mass	360.932 Da
Topological Polar Surface Area	81.300 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	475.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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