IU1-47 - 10mM in DMSO , CAS No.670270-31-2

CAS: 670270-31-2 Cat. No.: I425380 Molecular Weight: 330.85

GRADE & PURITY 10mM in DMSO

Synonyms

1-[1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

1-[1-(4-Chlorophenyl)-2, 5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Potent USP14 inhibitor (IC50= 60 nM). Demonstrates >30-fold selectivity for USP14 over USP5 (IsoT). Enhances degradation of proteasome substratesin vitro. Increases degradation of wild type and pathological tau in MEFs, primary neuronal cultures and human

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(=O)CN3CCCCC3
• IUPAC Name: 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
• InChIKey: VXQIPRWKLACSKZ-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
• Isomeric SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(=O)CN3CCCCC3
• Molecular Weight: 330.85
• Reaxy-Rn: 21663581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21663581&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Aryl alkyl ketones Chlorobenzenes Piperidines Aryl chlorides Vinylogous amides Heteroaromatic compounds Alpha-amino ketones Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Heteroaromatic compound - Alpha-aminoketone - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 330.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 330.15 Da
• Monoisotopic Mass: 330.15 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• 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