DCPIB - Moligand™, 10mM in DMSO , CAS No.82749-70-0

CAS: 82749-70-0 Cat. No.: D426141 Summenformel: C₂₂H₂₈Cl₂O₄ Molekulargewicht: 427.37 EG-Nummer: 636-002-9

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

AT39417 | HMS3676J03 | NSC-36076 | (-) 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]butanoic acid | AC-3491 | CHEBI:91677 | GTPL4174 | NCGC00092283-02 | E0001 | AKOS024456655 | 4-((2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

AT39417 | HMS3676J03 | NSC-36076 | (-) 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]butanoic acid | AC-3491 | CHEBI:91677 | GTPL4174 | NCGC00092283-02 | E0001 | AKOS024456655 | 4-((2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3

Spezifikationen & Reinheit

Moligand™, 10mM in DMSO

Biochemische und physiologische Mechanismen

Volume-regulated anion channel (VRAC) blocker (IC50~ 2μM in rat pancreaticβ-cells). Also blocks ICl,swellin various cardiovascular tissues (IC50= 4.1μM in CPAE cells). Inhibits glucose-stimulated insulin secretion in intactβ-cells via VSAC inhibition and

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Note

Moligand™

Aktionsart

INHIBITOR

Namen und Kennungen

Pubchem Sid

528764116

Kanonisches Lächeln

CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3

IUPAC Name

4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic acid

InChIKey

KHKGTPJPBOQECW-UHFFFAOYSA-N

INCHI

1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)

Isomere SMILES

CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3

Molekulargewicht

427.37

Reaxy-Rn

5309989

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5309989&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 alkyl ketones Alkyl aryl ethers Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organochloride - Hydrocarbon derivative - Organohalogen 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)

VDR Tclin Vitamin D receptor (26531 Activities)

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)

Discover Target: LTB4R2

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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

HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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Zugehörige Ziele (nicht menschlich)

Cruzipain (33337 Activities)

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

Hdac6 Histone deacetylase 6 (222 Activities)

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Felis catus (3858 Activities)

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Rattus norvegicus (775804 Activities)

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lef Anthrax lethal factor (7585 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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KCNK2 Potassium channel subfamily K member 2 (9 Activities)

Discover Target: KCNK2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 427.400 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 426.136 Da
• Monoisotopic Mass: 426.136 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 563.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1