LOC14 - 10mM in DMSO , CAS No.877963-94-5

CAS: 877963-94-5 Cat. No.: L426634 분자식: C₁₆H₁₉N₃O₂S 분자량: 317.41 EC 번호: 174-214-9

등급 & 순도 10mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

High affinity protein disulfide isomerase (PDI) modulator (Kd= 62 nM). Forces PDI to adopt an oxidized conformation and suppresses its activity. Neuroprotective.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

정식 스마일

C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3

IUPAC Name

2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one

InChIKey

YVBSNHLFRIVWFQ-UHFFFAOYSA-N

INCHI

1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2

이성체 SMILES

C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3

분자량

317.41

Reaxy-Rn

29731634

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29731634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: N-alkylpiperazines Cyclopropanecarboxylic acids and derivatives Benzenoids Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - N-alkylpiperazine - Cyclopropanecarboxylic acid or derivatives - 1,4-diazinane - Benzenoid - Piperazine - Azole - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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)

P4HB Tchem Protein disulfide-isomerase (1 Activities)

Discover Target: P4HB

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

P4HB Tchem Protein disulfide-isomerase (716 Activities)

Discover Target: P4HB

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light sensitive
• 분자량: 317.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 317.12 Da
• Monoisotopic Mass: 317.12 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• 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

자주 묻는 질문

How should this product be stored?

Store at ?80 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 877963-94-5, the molecular formula is C16H19N3O2S, and the molecular weight is 317.41 g/mol. InChIKey YVBSNHLFRIVWFQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.