(E/Z)-BCI - 10mM in DMSO , CAS No.15982-84-0

CAS: 15982-84-0 Cat. No.: E421914 Molecular Weight: 317.42 EC Number: 683-421-8

GRADE & PURITY 10mM in DMSO

Synonyms

(E)-BCI | NSC 150117 | AKOS037648917 | (E/Z)-BCI(DUSP6 inhibitor) | (2Z)-3-(CYCLOHEXYLAMINO)-2-(PHENYLMETHYLIDENE)-2,3-DIHYDRO-1H-INDEN-1-ONE | BRD-A11007541-003-01-9 | SCHEMBL3698122 | (E/Z)-BCI | BS-16023 | HY-126390 | EX-A3815 | SCHEMBL3705322 | 2-benz

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

(E/Z)-BCI (E/Z)-BCI (BCI, NSC 150117) is an inhibitor of dual specific phosphatase 1/6 (DUSP1/DUSP6) and mitogen-activated protein kinase with EC50 of 13.3 μM and 8.0 μM for DUSP6 and DUSP1 in cells, respectively. (E)-BCI induces apoptosis via generation of reactive oxygen species (ROS) and activation of intrinsic mitochondrial pathway in H1299 lung cancer cells.

Targets

ROS ; DUSP1 (Cell-free assay); DUSP6 (Cell-free assay) ; 8.0 μM(EC50); 13.3 μM(EC50)

Specifications

Synonyms

(E)-BCI | NSC 150117 | AKOS037648917 | (E/Z)-BCI(DUSP6 inhibitor) | (2Z)-3-(CYCLOHEXYLAMINO)-2-(PHENYLMETHYLIDENE)-2, 3-DIHYDRO-1H-INDEN-1-ONE | BRD-A11007541-003-01-9 | SCHEMBL3698122 | (E/Z)-BCI | BS-16023 | HY-126390 | EX-A3815 | SCHEMBL3705322 | 2-benz

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

(E/Z)-BCI (BCI, NSC 150117) is an inhibitor of dual specific phosphatase 1/6 (DUSP1/DUSP6) and mitogen-activated protein kinase with EC50 of 13.3 μM and 8.0 μM for DUSP6 and DUSP1 in cells, respectively. (E)-BCI induces apoptosis via generation of reactiv

Storage

Protected from light, 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

ACTIVATOR

Product Properties

• ALogP: 4.84
• hba_count: 1
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4
• IUPAC Name: (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
• InChIKey: XJDKPLZUXCIMIS-HKWRFOASSA-N
• INCHI: 1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15-
• Isomeric SMILES: C1CCC(CC1)NC\2C3=CC=CC=C3C(=O)/C2=C\C4=CC=CC=C4
• Molecular Weight: 317.42
• Reaxy-Rn: 2766536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2766536&ln=

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: Indanones
• Alternative Parents: Aryl ketones Cyclohexylamines Aralkylamines Benzene and substituted derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl ketone - Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Ketone - Secondary aliphatic amine - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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

• Sensitivity: Light sensitive
• DMSO(mg / mL) Max Solubility: 63
• DMSO(mM) Max Solubility: 198.475206351207
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 317.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 317.178 Da
• Monoisotopic Mass: 317.178 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1