Enrasentan , Endothelin receptor ET-B antagonist, CAS No.167256-08-8, Endothelin receptor ET-B antagonist

CAS: 167256-08-8 Cat. No.: E668117 Summenformel: C₂₉H₃₀O₈ Molekulargewicht: 506.5 PubChem CID: 178103

Synonyms

enrasentan|SB-217242|Enrasentan [INN]|SB 217242|(1S,2R,3S)-3-(2-(2-Hydroxyethoxy)-4-methoxyphenyl)-1-(3,4-(methylenedioxy)phenyl)-5-propoxy-2-indancarboxylic acid|(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid|1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3-dihydro-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-, (1S,2R,3S)-|(1S, 2R, 3S)-3-[2-(2-Hydroxyeth-1-yloxy)-4-methoxyphenyl)-1-(3,4-methylendioxyphenyl)-5-propoxyindane-2-carboxylic acid|(1S, 2R, 3S)-3-[2-(2-Hydroxyeth-1-yloxy)-4-methoxyphenyl]-1-(3,4-methylendioxyphenyl)-5-propoxyindane-2-carboxylic acid|ENRASENTANUM|3-(2-(2-hydroxyeth-1-yloxy)-4-methoxyphenyl)-1-(3,4-methylenedioxyphenyl)-5-(prop-1-yloxy)indan-2-carboxylic acid|SB217242|(+) (1S, 2R, 3S)-3-[2-(2-Hydroxyeth-1-yloxy)-4-methoxyphenyl]-1-(3,4-methylenedioxyphenyl)-5-propoxyindane-2-carboxylic acid|(+) (1S, 2R, 3S)-3-[2-(2-hydroxyeth-1-yloxy)-4methoxyphenyl]-1-(3,4-methylenedioxyphenyl)-5-(prop-1-yloxy)indane-2-carboxylic acid|(1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy-ethoxy)-4-methoxy-phenyl]-5-propoxy-indan-2-carboxylic acid

Storage

Room temperature

Spezifikationen

Synonyme

enrasentan | SB-217242 | Enrasentan [INN] | SB 217242 | (1S,2R,3S)-3-(2-(2-Hydroxyethoxy)-4-methoxyphenyl)-1-(3,4-(methylenedioxy)phenyl)-5-propoxy-2-indancarboxylic acid | (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid | 1H-Indene-2-carboxylic acid, 1-(1,3-ben Show more

Storage

Room temperature

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Endothelin receptor ET-B antagonist

Produkteigenschaften

ALogP

4.6

Namen und Kennungen

Kanonisches Lächeln

CCCOC1=CC2=C(C=C1)C(C(C2C3=C(C=C(C=C3)OC)OCCO)C(=O)O)C4=CC5=C(C=C4)OCO5

IUPAC Name

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

InChIKey

GLCKXJLCYIJMRB-UPRLRBBYSA-N

INCHI

1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1

Isomere SMILES

CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)OCCO)C(=O)O)C4=CC5=C(C=C4)OCO5

PubChem CID

178103

Molekulargewicht

506.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Indanes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Indane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Acetal - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Zugehörige Ziele (menschlich)

EDNRA Tclin Endothelin-1 receptor (2 Activities)

Discover Target: EDNRA

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

EDNRB Tclin Endothelin receptor ET-B (1928 Activities)

Discover Target: EDNRB

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

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

Discover Target: EDNRA

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 506.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 506.194 Da
• Monoisotopic Mass: 506.194 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 747.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 167256-08-8, the molecular formula is C29H30O8, and the molecular weight is 506.5 g/mol. InChIKey GLCKXJLCYIJMRB-UPRLRBBYSA-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.