OD36 - Moligand™,≥98% , Inhibitor of receptor interacting serine/threonine kinase 2, CAS No.1638644-62-8, Inhibitor of receptor interacting serine/threonine kinase 2

CAS: 1638644-62-8 Cat. No.: O287326 Molecular Weight: 330.77

GRADE & PURITY Moligand™, ≥98%

Synonyms

6-Chloro-10,11,14,17-tetrahydro-13H-1,16-etheno-4,8-metheno-1H-pyrazolo[3,4-g][1,14,4,6]dioxadiazacyclohexadecine hydrochloride | 6-Chloro-10,11,14,17-tetrahydro-13H-1,16-etheno-4,8-metheno-1H-pyrazolo[3,4-g][1,14,4,6]dioxadiazacyclohexadecine

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-Chloro-10, 11, 14, 17-tetrahydro-13H-1, 16-etheno-4, 8-metheno-1H-pyrazolo[3, 4-g][1, 14, 4, 6]dioxadiazacyclohexadecine hydrochloride | 6-Chloro-10, 11, 14, 17-tetrahydro-13H-1, 16-etheno-4, 8-metheno-1H-pyrazolo[3, 4-g][1, 14, 4, 6]dioxadiazacyclohexadecine

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent receptor-interacting protein kinase 2 (RIPK2) inhibitor (IC50= 5.3 nM). Displays similar % inhibition against ALK-2 and SIK2 at 100 nM. Downregulates expression of a panel of RIPK2-dependent genes. Inhibits recruitment of inflammatory cells in a mo

Storage

Store at -20°C, Desiccated

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 2

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCOC2=CC(=CC(=C2)C3=C4N=C(N1)C=CN4N=C3)Cl
• IUPAC Name: 4-chloro-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
• InChIKey: KTSDBMVHAKWDRK-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
• Isomeric SMILES: C1COCCOC2=CC(=CC(=C2)C3=C4N=C(N1)C=CN4N=C3)Cl
• Alternate CAS: 2387510-88-3
• Molecular Weight: 330.77
• Reaxy-Rn: 27875474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27875474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Secondary alkylarylamines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams Benzenoids Aryl chlorides Pyrazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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)

GAK Tchem Cyclin-G-associated kinase (2 Activities)

Discover Target: GAK

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

RIPK2 Tchem Receptor-interacting serine/threonine-protein kinase 2 (1 Activities)

Discover Target: RIPK2

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

GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)

Discover Target: GAK

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 36.72, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 1.84, Max Conc. mM: 5
• Molecular Weight: 330.770 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 330.088 Da
• Monoisotopic Mass: 330.088 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• 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