BCI-215 - Moligand™,≥99% , CAS No.1245792-67-9

CAS: 1245792-67-9 Cat. No.: B649845 分子式: C₂₂H₂₂BrNO 分子量: 396.32

GRADE & PURITY Moligand™, ≥99%

Synonyms

(2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one | 1245792-67-9 | 1H-Inden-1-one, 5-bromo-3-(cyclohexylamino)-2,3-dihydro-2-(phenylmethylene)-, (2E)- | D81258 | HY-121087 | BCI-215 | SCHEMBL6984391 | C22H22BrNO | DTXSID701135398 | EX-A3609 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

BCI-215 is a potent and tumor cell-selective dual specificity MAPK phosphatase (DUSP-MKP) inhibitor. BCI-215 has cytotoxicity for tumor cells but not normal cells

Specifications

同義語

(2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one | 1245792-67-9 | 1H-Inden-1-one, 5-bromo-3-(cyclohexylamino)-2,3-dihydro-2-(phenylmethylene)-, (2E)- | D81258 | HY-121087 | BCI-215 | SCHEMBL6984391 | C22H22BrNO | DTXSID701135398 | EX-A3609 |

仕様と純度

Moligand™,≥99%

生化学的・生理学的メカニズム

BCI-215 is a potent and tumor cell-selective dual specificity MAPK phosphatase (DUSP-MKP) inhibitor. BCI-215 has cytotoxicity for tumor cells but not normal cells.

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

≥99%

名前と識別子

• カノニカル・スマイル: C1CCC(CC1)NC2C3=C(C=CC(=C3)Br)C(=O)C2=CC4=CC=CC=C4
• IUPAC Name: (2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one
• InChIKey: JGWQWVVSCQBAFC-DEDYPNTBSA-N
• INCHI: 1S/C22H22BrNO/c23-16-11-12-18-19(14-16)21(24-17-9-5-2-6-10-17)20(22(18)25)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17,21,24H,2,5-6,9-10H2/b20-13+
• 異性体SMILES: C1CCC(CC1)NC\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4
• 分子量: 396.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl ketones Cyclohexylamines Aralkylamines Benzene and substituted derivatives Aryl bromides Dialkylamines Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl ketone - Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Ketone - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 33.33 mg/mL (84.10 mM; Need ultrasonic)
• 分子量: 396.300 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 395.088 Da
• Monoisotopic Mass: 395.088 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1