BCI - ≥99% , CAS No.1245792-51-1

CAS: 1245792-51-1 Cat. No.: B412799 Summenformel: C₂₂H₂₃NO Molekulargewicht: 317.42

GRADE & PURITY ≥99%

Synonyms

(E)-BCI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

BCI BCI ((E)-BCI, compound 1) is an allosteric dual specificity phosphatase (DUSP) inhibitor with EC50 of 13.3 μM and 8.0 μM in cells for DUSP6 and DUSP1, respectively.

Targets

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

Specifications

Synonyme

(E)-BCI

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

BCI ((E)-BCI, compound 1) is an allosteric dual specificity phosphatase (DUSP) inhibitor with EC50 of 13.3 μM and 8.0 μM in cells for DUSP6 and DUSP1, respectively.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Produkteigenschaften

ALogP

4.84

hba_count

1

HBD-Zahl

1

Rotationsfähige Bindung

3

Namen und Kennungen

Pubchem Sid

504764118

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764118

Kanonisches Lächeln

C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4

IUPAC Name

(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one

InChIKey

XJDKPLZUXCIMIS-HMMYKYKNSA-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+

Isomere SMILES

C1CCC(CC1)NC\2C3=CC=CC=C3C(=O)/C2=C/C4=CC=CC=C4

Molekulargewicht

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
    • Klasse Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl ketones Cyclohexylamines Aralkylamines Benzene and substituted derivatives Dialkylamines 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 - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

Discover Target: DUSP3

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

DUSP5 Tchem Dual specificity protein phosphatase 5 (23 Activities)

Discover Target: DUSP5

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

Zugehörige Ziele (nicht menschlich)

Cdc25b Dual specificity phosphatase Cdc25B (32 Activities)

Discover Target: Cdc25b

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Dusp6 Dual specificity protein phosphatase 6 (459 Activities)

Discover Target: Dusp6

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

Dusp1 Dual specificity protein phosphatase 1 (15 Activities)

Discover Target: Dusp1

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

Danio rerio (3092 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 63 mg/mL (198.47 mM); Ethanol: 20 mg/mL (63.0 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 63
• DMSO (mM) Maximale Löslichkeit: 198.475206351207
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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