CPYPP - 10mM in DMSO , CAS No.310460-39-0

CAS: 310460-39-0 Cat. No.: C423203 Formula: C₁₈H₁₃ClN₂O₂ Molecular Weight: 324.76

GRADE & PURITY 10mM in DMSO

Synonyms

4-[3-(2-Chlorophenyl)-2-propen-1-ylidene]-1-phenyl-3,5-pyrazolidinedione

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

4-[3-(2-Chlorophenyl)-2-propen-1-ylidene]-1-phenyl-3,5-pyrazolidinedione

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

DOCK2-Rac1 interaction inhibitor; suppresses DOCK2-induced Rac1 activation. Also inhibits DOCK1 and DOCK5. Exhibits selectivity over DOCK9. Reduces chemotactic responsesin vitroandin vivo, and activates T cellsin vitro. Also attenuates HER2-mediated breas

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

Pubchem Sid

528763818

Canonical Smiles

C1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CC=C3Cl)C(=O)N2

IUPAC Name

(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione

InChIKey

VVZJFICTTKPNCK-KVDBUQHUSA-N

INCHI

1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+

Isomeric SMILES

C1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CC=C3Cl)/C(=O)N2

Molecular Weight

324.76

Reaxy-Rn

22727084

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22727084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Chlorobenzenes Pyrazolidinones Aryl chlorides Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrazolidinone - Pyrazolidine - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 324.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 324.067 Da
• Monoisotopic Mass: 324.067 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 523.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1