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

CAS: 1245792-67-9 Cat. No.: B649845 분자식: C₂₂H₂₂BrNO 분자량: 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

개요

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

동의어

(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 |

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• 정식 스마일: 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+
• 이성체 SMILES: C1CCC(CC1)NC\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4
• 분자량: 396.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 33.33 mg/mL (84.10 mM; Need ultrasonic)
• 분자량: 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