BMS 195614 - ≥97% , CAS No.253310-42-8

CAS: 253310-42-8 Cat. No.: B346102 分子式: C₂₉H₂₄N₂O₃ 分子量: 448.51

GRADE & PURITY ≥97%

Synonyms

4-(5,5-Dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxamido)benzoic acid | CALCIUM HYDROXIDE [JAN] | BMS614 | Ruthenium(III) chloride hydrate (40-43% Ru) (99.99+%-Ru) [free of Ru(II) and Ru(IV) by electrochemical analysis] | SCHEMBL6756065 | AK

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

BMS 195614 is a selective neutral RARα inhibitor and exhibits no significant effect on NCoR binding. The compound potentially decreases agonist-induced coactivator recruitment and SMRT binding to RAR. RARs, or Retinoic Acid Receptors, are nuclear hormone receptors that form heterodimers with RXRs (Retinoid X Receptors).

Specifications

同義語

4-(5,5-Dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxamido)benzoic acid | CALCIUM HYDROXIDE [JAN] | BMS614 | Ruthenium(III) chloride hydrate (40-43% Ru) (99.99+%-Ru) [free of Ru(II) and Ru(IV) by electrochemical analysis] | SCHEMBL6756065 | AK

仕様と純度

≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

純度

≥97%

製品の性質

• 氣のデータ: Neutral retinoic acid receptor α: Ki= 2.5 nM

名前と識別子

• パブケム・シド: 488189834
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488189834
• カノニカル・スマイル: CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
• IUPAC Name: 4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
• InChIKey: WGLMBRZXZDAQHP-UHFFFAOYSA-N
• INCHI: 1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
• 異性体SMILES: CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
• 代替CAS番号: 182135-66-6
• 分子量: 448.51
• Reaxy-Rn: 24414151
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24414151&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Aromatic anilides Naphthalenecarboxamides Quinolines and derivatives Benzoic acids Benzoyl derivatives Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - Aromatic anilide - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Quinoline - Naphthalene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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 (0 Activities)

Discover Target: RARA

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

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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 DMSO (25 mM).
• 屈折率: n20D1.69 (Predicted)
• 沸点（°C）: 607.26° C at 760 mmHg (Predicted)
• 融点（°C）: 300.64° C (Predicted)
• 分子量: 448.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 448.179 Da
• Monoisotopic Mass: 448.179 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 797.000
• 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