RE 201 - Moligand™, 10mM in DMSO , Type-1 angiotensin II receptor antagonist, CAS No.254740-64-2, Type-1 angiotensin II receptor antagonist

CAS: 254740-64-2 Cat. No.: R422884 Fórmula: C₃₂H₄₀N₄O₅S Peso molecular: 592.75 Número CE: 839-064-7 PubChem CID: 10257882

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

sparsentan|254740-64-2|Sparsentan (RE-021)|RE-021|retrophin|PS433540|Sparsentan [USAN]|FILSPARI|PS-433540|UNII-9242RO5URM|DARA|9242RO5URM|PS 33540|CHEMBL539423|4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(e

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

sparsentan | 254740-64-2 | Sparsentan (RE-021) | RE-021 | retrophin | PS433540 | Sparsentan [USAN] | FILSPARI | PS-433540 | UNII-9242RO5URM | DARA | 9242RO5URM | PS 33540 | CHEMBL539423 | 4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(e

Especificações e pureza

Moligand™, 10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Type-1 angiotensin II receptor antagonist

Propriedades do produto

• ALogP: 5

Nomes e identificadores

• Pubchem Sid: 528766866
• Sorrisos canónicos: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC5=NOC(=C5C)C)COCC
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• InChIKey: WRFHGDPIDHPWIQ-UHFFFAOYSA-N
• INCHI: 1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
• SMILES isoméricas: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC5=NOC(=C5C)C)COCC
• PubChem CID: 10257882
• Peso molecular: 592.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Benzylethers Organosulfonamides Imidazolinones Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Isoxazoles Dialkyl ethers Carboximidamides Carboxamidines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Benzylether - Imidazolinone - Imidolactam - Organosulfonic acid amide - Azole - Heteroaromatic compound - 2-imidazoline - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Amidine - Oxacycle - Carboxylic acid amidine - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Alvos associados (humanos)

AGTR1 Tclin Type-1 angiotensin II receptor (3 Activities)

Discover Target: AGTR1

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

EDNRA Tclin Endothelin-1 receptor (3 Activities)

Discover Target: EDNRA

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Agtr1b Angiotensin II receptor (AT-1) type-1 (1480 Activities)

Discover Target: Agtr1b

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 592.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 592.272 Da
• Monoisotopic Mass: 592.272 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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