BMS 753 - Moligand™, ≥98% , Agonist of Retinoic acid receptor-α, CAS No.215307-86-1, Agonist of Retinoic acid receptor-α

CAS: 215307-86-1 Cat. No.: B276089 Summenformel: C₂₁H₂₁NO₄ Molekulargewicht: 351.4 EG-Nummer: 803-095-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM36810 | 4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid | MS-25436 | SCHEMBL7212759 | 4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]benzoic acid | 4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)car

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Specifications

Synonyme

BDBM36810 | 4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid | MS-25436 | SCHEMBL7212759 | 4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]benzoic acid | 4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)car

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Starker, selektiver α-Agonist des Retinsäurerezeptors (K i = 2 nM). Antitumormittel. In vitro aktiv.

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of Retinoic acid receptor-α

Hinweis

Wenn möglich, sollten Sie die Lösungen noch am selben Tag zubereiten und verwenden. Wenn Sie jedoch Stammlösungen im Voraus herstellen müssen, empfehlen wir Ihnen, die Lösung als Aliquote in dicht verschlossenen Fläschchen bei -20 °C zu lagern. Diese sind in der Regel bis zu einem Monat haltbar. Vor der Verwendung und vor dem Öffnen des Fläschchens empfehlen wir, das Produkt mindestens 1 Stunde lang auf Raumtemperatur kommen zu lassen. Benötigen Sie weitere Ratschläge zur Löslichkeit, Verwendung und Handhabung? Besuchen Sie unsere Seite mit den häufig gestellten Fragen (FAQ) für weitere Informationen.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528763467
• Kanonisches Lächeln: CC1(C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(C1=O)(C)C)C
• IUPAC Name: 4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid
• InChIKey: KFBPBWUZXBYJDG-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
• Isomere SMILES: CC1(C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(C1=O)(C)C)C
• WGK Deutschland: 3
• Alternative CAS-Nummer: 215307-86-1
• Molekulargewicht: 351.4
• Reaxy-Rn: 14745960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14745960&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Indanones Benzoic acids Benzoyl derivatives Secondary carboxylic acid amides Cyclic ketones Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aromatic anilide - Indanone - Benzoic acid or derivatives - Benzoic acid - Indane - Benzoyl - Carboxamide group - Cyclic ketone - Ketone - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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)

RARA Tclin Retinoic acid receptor alpha (1 Activities)

Discover Target: RARA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in ethanol to 100 mM and in DMSO to 100 mM
• Molekulargewicht: 351.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 351.147 Da
• Monoisotopic Mass: 351.147 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 601.000
• 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