GSK840 - Moligand™, ≥98% , CAS No.2361146-30-5

CAS: 2361146-30-5 Cat. No.: G648461 Formule: C₂₁H₂₃N₃O₃ Poids moléculaire: 365.43 PubChem CID: 138377545

GRADE & PURITY Moligand™, ≥98%

Synonyms

tert-Butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate | GSK'840

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

GSK840 (GSK'840) is a receptor-interacting protein kinase 3 (RIP3 or RIPK3) inhibitor, which binds RIP3 kinase domain with an IC 50 of 0.9 nM, and inhibits kinase activity with an IC 50 of 0.3 nM

In Vitro

GSK840 (GSK'840) (0.01-3 μM; 24 hours) blocks TNF-induced necroptosis in a concentration-dependent manner. GSK840 binds the kinase domain and inhibits kinase activity with high specificity, targeting a broader range of pro-necrotic stimuli than can be achieved with RIP1 kinase inhibitors. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: Human HT-29 cells (TNF 10 ng/ml + zVAD-fmk 20 μM + SMAC007 100 nM) Concentration: 0.01-3 μM Incubation Time: 24 hours Result: Blocked TNF-induced necroptosis in a concentration-dependent manner.

Form:Solid

IC50& Target:IC50: 0.3 nM (RIP3)

Specifications

Synonymes

tert-Butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate | GSK'840

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

GSK840 (GSK'840) is a receptor-interacting protein kinase 3 (RIP3 or RIPK3) inhibitor, which binds RIP3 kinase domain with an IC 50 of 0.9 nM, and inhibits kinase activity with an IC 50 of 0.3 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

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508817320

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508817320

Sourires canoniques

CC(C)(C)OC(=O)CC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)C(=O)NC

IUPAC Name

tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate

InChIKey

UGTLDBJIOSYXRR-UHFFFAOYSA-N

INCHI

1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26)

Isomères SMILES

CC(C)(C)OC(=O)CC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)C(=O)NC

PubChem CID

138377545

Poids moléculaire

365.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Fatty acid esters N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Azoles Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Fatty acid ester - Fatty acyl - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Carboxylic acid ester - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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

Cibles associées (humaines)

RIPK3 Tchem Receptor-interacting serine/threonine-protein kinase 3 (1 Activities)

Discover Target: RIPK3

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

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (2 Activities)

Discover Target: RIPK1

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

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

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1548 Activities)

Discover Target: RIPK1

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

RIPK3 Tchem Receptor-interacting serine/threonine-protein kinase 3 (468 Activities)

Discover Target: RIPK3

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 110 mg/mL (301.02 mM; Need ultrasonic)
• Poids moléculaire: 365.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 365.174 Da
• Monoisotopic Mass: 365.174 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 537.000
• 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