Lu-135252 - Moligand™, ≥98% , Endothelin receptor ET-B antagonist, CAS No.171714-84-4, Endothelin receptor ET-B antagonist

CAS: 171714-84-4 Cat. No.: L412123 Formule: C₂₂H₂₂N₂O₆ Poids moléculaire: 410.43

GRADE & PURITY Moligand™, ≥98%

Synonyms

LU135252 | LU-135252 | Darusentan [INN] | GTPL3508 | BCP13024 | WGA71484 | Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (S)- | BDBM50108202 | Darusentan | 3-(8,8-diethyl-3-aza-8-germaspiro[4.5]decan-3-yl)-N,N-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Lu-135252 (Darusentan, HMR-4005) is a selective endothelin A (ETA) receptor antagonist. Darusentan competes for radiolabeled endothelin binding in rat aortic vascular smooth muscle cells (RAVSMs) membranes with single-site kinetics with Ki of 13 nM.

Specifications

Synonymes

LU135252 | LU-135252 | Darusentan [INN] | GTPL3508 | BCP13024 | WGA71484 | Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (S)- | BDBM50108202 | Darusentan | 3-(8,8-diethyl-3-aza-8-germaspiro[4.5]decan-3-yl)-N,N-

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Lu-135252 (Darusentan, HMR-4005) is a selective endothelin A (ETA) receptor antagonist. Darusentan competes for radiolabeled endothelin binding in rat aortic vascular smooth muscle cells (RAVSMs) membranes with single-site kinetics with Ki of 13 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Endothelin receptor ET-B antagonist

Pureté

≥98%

Propriétés du produit

• ALogP: 3.6

Noms et identifiants

• Pubchem Sid: 528765401
• Sourires canoniques: COC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
• IUPAC Name: (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
• InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
• INCHI: 1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
• Isomères SMILES: COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
• Poids moléculaire: 410.43
• Reaxy-Rn: 7552206
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7552206&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanoic acids Benzylethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Monosaccharides Heteroaromatic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - 3-phenylpropanoic-acid - Benzylether - Alkyl aryl ether - Monosaccharide - Pyrimidine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

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EDNRA Tclin Endothelin-1 receptor (3 Activities)

Discover Target: EDNRA

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

EDNRB Tclin Endothelin receptor type B (1 Activities)

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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)

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EDNRB Tclin Endothelin receptor, ET-A/ET-B (286 Activities)

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

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Ednra Endothelin receptor (172 Activities)

Discover Target: Ednra

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 410.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 410.148 Da
• Monoisotopic Mass: 410.148 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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