Treprostinil sodium - 10mM in DMSO , CAS No.289480-64-4

CAS: 289480-64-4 Cat. No.: T423015 Summenformel: C₂₃H₃₃NaO₅ Molekulargewicht: 412.49 EG-Nummer: 695-793-9 PubChem CID: 23663413

QUALITÄT & REINHEIT 10mM in DMSO

Synonyms

SCHEMBL61996 | Trepulmix (TN) | Viveta | Treprostinil monosodium salt | AKOS030524396 | BW-15AU | sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate | N-Phenyl-.beta.-amino-napht

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

Treprostinil sodium Treprostinil sodium (UT-15, Remodulin, Orenitram, Tyvaso, Trevyent) is a potent agonist of DP1 , EP2 and IP receptors with Ki 4.4 nM, 3.6 nM and 32 nM, respectively.

Targets

EP2 (Cell-free assay); DP1 (Cell-free assay); IP (Cell-free assay) 3.6 nM(Ki); 4.4 nM(Ki); 32 nM(Ki)

Spezifikationen

Synonyme

SCHEMBL61996 | Trepulmix (TN) | Viveta | Treprostinil monosodium salt | AKOS030524396 | BW-15AU | sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate | N-Phenyl-.beta.-amino-napht

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

Treprostinil sodium (UT-15, Remodulin, Orenitram, Tyvaso, Trevyent) is a potent agonist of DP1, EP2 and IP receptors with Ki 4.4 nM, 3.6 nM and 32 nM, respectively.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

4.526

HBD-Zahl

2

Rotationsfähige Bindung

11

Namen und Kennungen

Pubchem Sid

528772033

Kanonisches Lächeln

CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

IUPAC Name

sodium;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

InChIKey

IQKAWAUTOKVMLE-ZSESPEEFSA-M

INCHI

1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1

Isomere SMILES

CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

PubChem CID

23663413

Molekulargewicht

412.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Tetralins Alkyl aryl ethers Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxyacetate - Tetralin - Alkyl aryl ether - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: organic sodium salt

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

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 82
• DMSO (mM) Maximale Löslichkeit: 198.7926980048
• Wasser (mg/ml) Maximale Löslichkeit: 82
• Wasser (mM) Maximale Löslichkeit: 198.7926980048
• Molekulargewicht: 412.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 412.223 Da
• Monoisotopic Mass: 412.223 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3