Istaroxime , Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 activator, CAS No.203737-93-3, Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 activator

CAS: 203737-93-3 Cat. No.: I125411 분자식: C₂₁H₃₂N₂O₃ 분자량: 360.49 PubChem CID: 9841834

Synonyms

UNII-W40687GO3S | Istaroxime [INN] | W8I9H2TPPL | Androstane-3,6,17-trione, 3-(O-(2-aminoethyl)oxime), (3E,5alpha)- | Debio-0614 | (3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenant

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

UNII-W40687GO3S | Istaroxime [INN] | W8I9H2TPPL | Androstane-3,6,17-trione, 3-(O-(2-aminoethyl)oxime), (3E,5alpha)- | Debio-0614 | (3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenant

생화학 및 생리적 메커니즘

Description:
IC50 Value: 0.43 ± 0.15 μM (Na+/K+-ATPase activity from dog kidney) [1]
Istaroxime is a positive inotropic agent that mediates its action through inhibition of sodium/potassium adenosine triphosphatase (Na

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 activator

이름과 식별자

정식 스마일

CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C

IUPAC Name

(3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

InChIKey

MPYLDWFDPHRTEG-PAAYLBSLSA-N

INCHI

1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1

이성체 SMILES

C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

PubChem CID

9841834

분자량

360.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Androstane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androstane steroids
• Alternative Parents: 6-oxosteroids 17-oxosteroids Oxime ethers Ketones Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androstane-skeleton - 17-oxosteroid - Oxosteroid - 6-oxosteroid - Ketone - Oxime ether - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.
• 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)

ATP12A Tchem Potassium-transporting ATPase alpha chain 2 (0 Activities)

Discover Target: ATP12A

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

ATP1A1 Tclin Sodium/potassium-transporting ATPase alpha-1 chain (7 Activities)

Discover Target: ATP1A1

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: 25°C: 10 mM in distilled water
• 분자량: 360.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 360.241 Da
• Monoisotopic Mass: 360.241 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 203737-93-3, the molecular formula is C21H32N2O3, and the molecular weight is 360.49 g/mol. InChIKey MPYLDWFDPHRTEG-PAAYLBSLSA-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.