RU.521 - ≥99% , CAS No.2262452-06-0

CAS: 2262452-06-0 Cat. No.: R413655 Fórmula: C₁₉H₁₂Cl₂N₄O₃ Peso molecular: 415.23 PubChem CID: 135397653

GRAU & PUREZA ≥99%

Synonyms

RU320521 | 3-[1-(6,7-dichloro-1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-pyrazol-4-yl]-3H-isobenzofuran-1-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

RU.521 RU.521 (RU320521) is an active, potent and selective inhibitor of cyclic GMP-AMP synthase (cGAS) that inhibits the cGAS-mediated signaling with IC50 of 700 nM. RU.521 binds to the cGAS/dsDNA complex with Kd of 36.2 nM.

Targets

cGAS/dsDNA complex (Cell-free assay); cGAS (Cell-free assay) 36.2 nM(Kd); 700 nM

Especificações

Sinónimos

RU320521 | 3-[1-(6,7-dichloro-1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-pyrazol-4-yl]-3H-isobenzofuran-1-one

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

RU.521 (RU320521) is an active, potent and selective inhibitor of cyclic GMP-AMP synthase (cGAS) that inhibits the cGAS-mediated signaling with IC50 of 700 nM. RU.521 binds to the cGAS/dsDNA complex with Kd of 36.2 nM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥99%

Propriedades do produto

ALogP

4.828

Contagem HBD

2

Ligação rotativa

2

Nomes e identificadores

Pubchem Sid

504773216

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773216

Sorrisos canónicos

CC1=C(C(=O)N(N1)C2=NC3=C(N2)C=CC(=C3Cl)Cl)C4C5=CC=CC=C5C(=O)O4

IUPAC Name

2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-(3-oxo-1H-2-benzofuran-1-yl)-1H-pyrazol-3-one

InChIKey

IAWZUQAOMURCLV-UHFFFAOYSA-N

INCHI

1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)

SMILES isoméricas

CC1=C(C(=O)N(N1)C2=NC3=C(N2)C=CC(=C3Cl)Cl)C4C5=CC=CC=C5C(=O)O4

PubChem CID

135397653

Peso molecular

415.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzimidazoles Pyrazolones Benzenoids Aryl chlorides Vinylogous amides Pyrazoles Imidazoles Heteroaromatic compounds Lactones Lactams Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Benzimidazole - Benzenoid - Pyrazolinone - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Pyrazole - Imidazole - Azole - Lactone - Lactam - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

CGAS Tchem Cyclic GMP-AMP synthase (693 Activities)

Discover Target: CGAS

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

Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 83 mg/mL (199.88 mM); Ethanol: 2 mg/mL (4.81 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 83
• DMSO (mM) Solubilidade máxima: 199.889218023746
• Água (mg/mL) Solubilidade máxima: ˂1
• Peso molecular: 415.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 414.029 Da
• Monoisotopic Mass: 414.029 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 732.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1