GSK3145095 - Moligand™, ≥99% , Inhibitor of receptor interacting serine/threonine kinase 1, CAS No.1622849-43-7, Inhibitor of receptor interacting serine/threonine kinase 1

CAS: 1622849-43-7 Cat. No.: G414217 Molecular Weight: 397.38

GRADE & PURITY Moligand™, ≥99%

Synonyms

BCP31015 | 5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide | EX-A3069 | (S)-5-Benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1hbenzo(b)azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (7,7-dimethyl-2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

GSK3145095 GSK3145095 is a potent and orally active RIP1 kinase inhibitor with IC50 of 6.3 nM with potential antineoplastic and immunomodulatory activities.

Targets

RIP1 kinase (Cell-free assay) 6.3 nM

In vitro

GSK3145095 potently binds to RIP1 with exquisite kinase specificity and has excellent activity in blocking RIP1 kinasedependent cellular responses. Highlighting its potential as a novel cancer therapy, the inhibitor is also able to promote a tumor suppressive T cell phenotype in pancreatic adenocarcinoma organ cultures.

Cell Research(from reference)

Cell lines：U937 cells, L-cells NCTC 929 (L929) cells 

Concentrations：0-3 μM 

Incubation Time：5 h 

Specifications

Synonyms

BCP31015 | 5-benzyl-N-[(3S)-7, 9-difluoro-2-oxo-1, 3, 4, 5-tetrahydro-1-benzazepin-3-yl]-1H-1, 2, 4-triazole-3-carboxamide | EX-A3069 | (S)-5-Benzyl-N-(7, 9-difluoro-2-oxo-2, 3, 4, 5-tetrahydro-1hbenzo(b)azepin-3-yl)-1H-1, 2, 4-triazole-3-carboxamide (7, 7-dimethyl-2-

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

GSK3145095 is a potent and orally active RIP1 kinase inhibitor with IC50 of 6.3 nM with potential antineoplastic and immunomodulatory activities.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of receptor interacting serine/threonine kinase 1

Purity

≥99%

Product Properties

• ALogP: 2.573
• hba_count: 4
• HBD Count: 3
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504772873
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772873
• Canonical Smiles: C1CC2=C(C(=CC(=C2)F)F)NC(=O)C1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
• IUPAC Name: 5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• InChIKey: ATQAGKAMBISZQM-HNNXBMFYSA-N
• INCHI: 1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
• Isomeric SMILES: C1CC2=C(C(=CC(=C2)F)F)NC(=O)[C@H]1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
• Molecular Weight: 397.38
• Reaxy-Rn: 60346311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60346311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Benzazepines 2-heteroaryl carboxamides Azepines Benzene and substituted derivatives Aryl fluorides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Benzazepine - 2-heteroaryl carboxamide - Azepine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,4-triazole - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Associated Targets(Human)

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (8 Activities)

Discover Target: RIPK1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 79 mg/mL (198.8 mM); Ethanol: 6 mg/mL (15.09 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 79
• DMSO(mM) Max Solubility: 198.802154109417
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 397.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 397.135 Da
• Monoisotopic Mass: 397.135 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 603.000
• 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