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

CAS: 167256-08-8 Cat. No.: E668117 Formula: C29H30O8 Molecular Weight: 506.5 PubChem CID: 178103
COA
Enrasentan - CAS No(167256-08-8) by Aladdin Scientific
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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
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Size
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1mg
E668117-1mg
Made to order · 8–12 wks

$571.90

$857.90
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5mg
E668117-5mg
Made to order · 8–12 wks

$1,999.90

$2,999.90
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews Frequently Asked Questions

Specifications

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-ben Show more
Storage
Room temperature
Action Type
ANTAGONIST
Mechanism of action
Endothelin receptor ET-B antagonist
Product Properties
ALogP
4.6
Names and Identifiers
Canonical Smiles
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
Isomeric 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
Molecular Weight
506.5

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzodioxoles
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzodioxoles
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 FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
EDNRA Tclin Endothelin-1 receptor (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates (CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight506.500 g/mol
XLogP34.600
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass506.194 Da
Monoisotopic Mass506.194 Da
Topological Polar Surface Area104.000 Ų
Heavy Atom Count37
Formal Charge0
Complexity747.000
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

Frequently Asked Questions

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.
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