P5091 - ≥98% , CAS No.882257-11-6

CAS: 882257-11-6 Cat. No.: P275400 Molecular Weight: 348.23 EC Number: 804-542-6 PubChem CID: 2819993

GRADE & PURITY ≥98%

Synonyms

1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one | HMS3653E09 | AC-32692 | 1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone | 1-[5-(2,3-Dichloro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone | HMS3743M19 | 1-(5-(2,3-dichloro

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store under desiccating conditions. The product can be stored for up to 12 months.

Application

P5091 has been used:

as a ubiquitin specific peptidase 47 (USP47) inhibitor in 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay to evaluate the cellular viability of MCF-10A cells

as a USP7 inhibitor to study the regulatory role for USP7 on inflammasome activation

as USP7 inhibitor in drug susceptibility assays to study its effect on bone marrow−resident tumor cells (BMRTCs)/ circulating tumor cells (CTCs) 

Specifications

Synonyms

1-(5-((2, 3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one | HMS3653E09 | AC-32692 | 1-(5-((2, 3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone | 1-[5-(2, 3-Dichloro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone | HMS3743M19 | 1-(5-(2, 3-dichloro

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, selective and cell-permeable USP-7 inhibitor (EC 50 = 4.2 μM). Induces apoptosis in cancer cells in vitro . Antiangiogenic and antitumor agent. Active in vitro and in vivo . P5091 plays an important role in ovarian cancer, as it can prevent the gr

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762213
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762213
• Canonical Smiles: CC(=O)C1=CC(=C(S1)SC2=C(C(=CC=C2)Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
• InChIKey: LKZLGMAAKNEGCH-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2NO3S2/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=C(S1)SC2=C(C(=CC=C2)Cl)Cl)[N+](=O)[O-]
• PubChem CID: 2819993
• Molecular Weight: 348.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: 3-nitrothiophenes Thiophenol ethers 2,3,5-trisubstituted thiophenes Aryl alkyl ketones Nitroaromatic compounds Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - 3-nitrothiophene - Nitrothiophene - Nitroaromatic compound - 1,2-dichlorobenzene - Thiophenol ether - 2,3,5-trisubstituted thiophene - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Organic nitro compound - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• External Descriptors: Not available

Data sources

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)

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

HCT-116 (91556 Activities)

Explore this target

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

USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)

Discover Target: USP7

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

USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)

Discover Target: USP47

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM (with warming) and in ethanol to 100 mM (with warming)
• Molecular Weight: 348.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.924 Da
• Monoisotopic Mass: 346.924 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 393.000
• 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