PRT 4165 - ≥98% , CAS No.31083-55-3

CAS: 31083-55-3 Cat. No.: P275629 Molecular Weight: 235.24 EC Number: 979-691-4 PubChem CID: 207893

GRADE & PURITY ≥98%

Synonyms

DTXSID90185032 | 2-(3-PYRIDYLMETHYLENE)-1,3-INDANDIONE | PRT4165, >=98% (HPLC) | UNII-J625FJL5DX | EX-A811 | NSC600157 | NSC-600157 | TimTec1_001761 | 2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione | (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID90185032 | 2-(3-PYRIDYLMETHYLENE)-1, 3-INDANDIONE | PRT4165, >=98% (HPLC) | UNII-J625FJL5DX | EX-A811 | NSC600157 | NSC-600157 | TimTec1_001761 | 2-(pyridin-3-ylmethylidene)-2, 3-dihydro-1H-indene-1, 3-dione | (1R, 5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Bmi1/Ring1A inhibitor (IC 50 = 3.9 μM). Prevents ubiquitination and drug-induced degradation of topoisomerase. Blocks PRC1-mediated histone H2A ubiquitination in vivo.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

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: 504757836
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757836
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C(=CC3=CN=CC=C3)C2=O
• IUPAC Name: 2-(pyridin-3-ylmethylidene)indene-1,3-dione
• InChIKey: OMHZFEWYVFWVLI-UHFFFAOYSA-N
• INCHI: 1S/C15H9NO2/c17-14-11-5-1-2-6-12(11)15(18)13(14)8-10-4-3-7-16-9-10/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C(=CC3=CN=CC=C3)C2=O
• PubChem CID: 207893
• Molecular Weight: 235.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl ketones Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanedione - Aryl ketone - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone 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(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

SARS-CoV-2 (38078 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 100 mM and in 1 eq. HCl to 5 mM (with warming)
• Molecular Weight: 235.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 235.063 Da
• Monoisotopic Mass: 235.063 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 373.000
• 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