GSK2983559 (compound 3) - Moligand™, ≥98% , CAS No.1579965-12-0

CAS: 1579965-12-0 Cat. No.: G414274 Molecular Weight: 538.53 EC Number: 855-079-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD30489430 | [2-({4-[(1,3-benzothiazol-5-yl)amino]-6-(2-methylpropane-2-sulfonyl)quinazolin-7-yl}oxy)ethoxy]phosphonic acid | GSK2983559 (compound 3) | SCHEMBL15578200 | RIPK2 inhibitor 3 | BCP23871 | 1579965-12-0 | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

GSK2983559 (compound 3) GSK2983559 (compound 3, RIP2 kinase inhibitor 1, RIPK2-IN-1) is a potent inhibitor of receptor interacting protein 2 (RIP2) kinase with good kinase specificity.

Targets

RIP2 kinase

In vitro

In a screen against nonkinase targets (Eurofins, 104 receptor and ion channel binding assays and 35 enzyme and cell-based assays), GSK2983559 is highly selective, inhibiting only melatonin receptor MT3 at a concentration under 10 μM..

In vivo

Administration of GSK2983559 at the 7.5 and 145 mg/kg b.i.d doses exhibits efficacy similar to that of prednisolone as measured by summed colon scores in a murine 2,4,6-trinitrobenzenesulfonic acid (TNBS) induced colitis model..

Specifications

Synonyms

MFCD30489430 | [2-({4-[(1, 3-benzothiazol-5-yl)amino]-6-(2-methylpropane-2-sulfonyl)quinazolin-7-yl}oxy)ethoxy]phosphonic acid | GSK2983559 (compound 3) | SCHEMBL15578200 | RIPK2 inhibitor 3 | BCP23871 | 1579965-12-0 | 2-[4-(1, 3-benzothiazol-5-ylamino)-6-~

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

GSK2983559 (compound 3, RIP2 kinase inhibitor 1, RIPK2-IN-1) is a potent inhibitor of receptor interacting protein 2 (RIP2) kinase with good kinase specificity.

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™

Purity

≥98%

Product Properties

• ALogP: 3.391
• hba_count: 7
• HBD Count: 1
• Rotatable Bond: 9

Names and Identifiers

• Pubchem Sid: 504772324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772324
• Canonical Smiles: CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCOP(=O)(O)O
• IUPAC Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate
• InChIKey: MJLYDVMFNHZMLV-UHFFFAOYSA-N
• INCHI: 1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
• Isomeric SMILES: CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCOP(=O)(O)O
• Alternate CAS: 1579965-12-0
• Molecular Weight: 538.53
• Reaxy-Rn: 26690290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26690290&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzothiazoles Phenol ethers Monoalkyl phosphates Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Thiazoles Sulfones Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - 1,3-benzothiazole - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Benzenoid - Imidolactam - Sulfone - Heteroaromatic compound - Sulfonyl - Thiazole - Azole - Ether - Azacycle - Organic oxygen compound - Amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 5 mg/mL (9.28 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 5
• DMSO(mM) Max Solubility: 9.28453382355672
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 538.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 538.075 Da
• Monoisotopic Mass: 538.075 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 878.000
• 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