EZM 2302 - Moligand™,≥98% , CAS No.1628830-21-6

CAS: 1628830-21-6 Cat. No.: E648190 分子式: C₂₉H₃₇ClN₆O₅ 分子量: 585.09

グレード＆純度 Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

仕様と純度

Moligand™,≥98%

生化学的・生理学的メカニズム

EZM 2302 is an inhibitor of coactivator-associated arginine methyltransferase 1 ( CARM1 ) with an IC 50 of 6u2009nM.

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

カノニカル・スマイル

CC1=C(N=C(N=C1N2CC3(C2)CCN(CC3)C(=O)OC)C4=C(C=CC(=C4)OCC(CNC)O)Cl)C5=C(ON=C5C)C

IUPAC Name

methyl 2-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

InChIKey

OWCOTUVKROVONT-HXUWFJFHSA-N

INCHI

1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1

異性体SMILES

CC1=C(N=C(N=C1N2CC3(C2)CCN(CC3)C(=O)OC)C4=C(C=CC(=C4)OC[C@@H](CNC)O)Cl)C5=C(ON=C5C)C

分子量

585.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides Imidolactams Methylcarbamates Isoxazoles Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Azetidines Oxacyclic compounds Azacyclic compounds Dialkylamines Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Methylcarbamate - Azole - Heteroaromatic compound - Isoxazole - Carbamic acid ester - Secondary alcohol - Azetidine - 1,2-aminoalcohol - Secondary amine - Azacycle - Oxacycle - Ether - Secondary aliphatic amine - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (170.91 mM; Need ultrasonic)
• 分子量: 585.100 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 584.251 Da
• Monoisotopic Mass: 584.251 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 873.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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