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 Formule: C₂₁H₃₂N₂O₃ Poids moléculaire: 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

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Specifications

Synonymes

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

Mécanismes biochimiques et physiologiques

Description :
Valeur IC50 : 0,43 ± 0,15 μM (activité Na+/K+-ATPase du rein de chien) [1]
L'isotoxime est un agent inotrope positif qui agit par inhibition de l'adénosine triphosphatase sodium/potassium (Na

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Type d'action

INHIBITOR

Mécanisme d'action

Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 activator

Noms et identifiants

Sourires canoniques

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

Isomères 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

Poids moléculaire

360.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 25°C: 10 mM in distilled water
• Poids moléculaire: 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

Foire aux questions

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.