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 分子式: C₂₁H₂₁NO₄ 分子量: 351.4 EC番号: 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

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

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

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent, selective retinoic acid receptor α agonist (K i = 2 nM). Antitumor agent. Active in vitro .

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of Retinoic acid receptor-α

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

• パブケム・シド: 528763467
• カノニカル・スマイル: 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)
• 異性体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ドイツ: 3
• 代替CAS番号: 215307-86-1
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in ethanol to 100 mM and in DMSO to 100 mM
• 分子量: 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