BCI - 10mM in DMSO , CAS No.1245792-51-1

CAS: 1245792-51-1 Cat. No.: B421044 분자식: C₂₂H₂₃NO 분자량: 317.42

GRADE & PURITY 10mM in DMSO

Synonyms

(E)-BCI

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

BCI BCI ((E)-BCI, compound 1) is an allosteric dual specificity phosphatase (DUSP) inhibitor with EC50 of 13.3 μM and 8.0 μM in cells for DUSP6 and DUSP1, respectively.

Targets

DUSP1 (Cell-free assay); DUSP6 (Cell-free assay) 8.0 μM(EC50); 13.3 μM(EC50)

Specifications

동의어

(E)-BCI

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

BCI ((E)-BCI, compound 1) is an allosteric dual specificity phosphatase (DUSP) inhibitor with EC50 of 13.3 μM and 8.0 μM in cells for DUSP6 and DUSP1, respectively.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

제품 특성

• ALogP: 4.84
• hba_count: 1
• HBD 수: 1
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 528763401
• 정식 스마일: C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4
• IUPAC Name: (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
• InChIKey: XJDKPLZUXCIMIS-HMMYKYKNSA-N
• INCHI: 1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
• 이성체 SMILES: C1CCC(CC1)NC\2C3=CC=CC=C3C(=O)/C2=C/C4=CC=CC=C4
• 분자량: 317.42
• Reaxy-Rn: 2766536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2766536&ln=

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 Dialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl ketone - Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Ketone - Secondary aliphatic amine - Secondary amine - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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

관련 대상(인간)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

Discover Target: DUSP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DUSP5 Tchem Dual specificity protein phosphatase 5 (23 Activities)

Discover Target: DUSP5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Cdc25b Dual specificity phosphatase Cdc25B (32 Activities)

Discover Target: Cdc25b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Dusp6 Dual specificity protein phosphatase 6 (459 Activities)

Discover Target: Dusp6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Dusp1 Dual specificity protein phosphatase 1 (15 Activities)

Discover Target: Dusp1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Danio rerio (3092 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 63
• DMSO(mM) 최대 용해도: 198.475206351207
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 317.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 317.178 Da
• Monoisotopic Mass: 317.178 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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

참고 문헌

1. Ran Yu, Rong Shen, Liang Chen, Peng Li.  (2026)  Insights Into the Inhibitory Effect of Ofloxacin on Pepsin Through Peptidomics and Bioinformatics Approaches.  JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY,  40  (4): (e70788).  [PMID:41867018] [10.1002/jbt.70788]