Adenosine Kinase inhibitor - Moligand™, ≥90% , Inhibitor of Adenosine kinase, CAS No.214697-26-4, Inhibitor of Adenosine kinase

CAS: 214697-26-4 Cat. No.: A335090 Molecular Weight: 536.3 PubChem CID: 16760265

GRADE & PURITY Moligand™, ≥90%

Synonyms

BCP26047 | 5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyrido[2,3-d]byrimidin-4-amine dihydrochloride | ABT702 | 1188890-28-9 | BCP20900 | BS-14522 | J-014088 | ABT 702 Dihydrochloride; ABT 702; ABT-702; ABT702 | ABT702 pound>>ABT 702 pound>>ABT-702 | 4-amin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Adenosine Kinase Inhibitor is a cell-permeable, non-nucleoside pyridopyrimidine compound that acts as a potent, adenosine-competitive, and reversible ADK (adenosine kinase (AK)) inhibitor (IC|50|= 50.7 nM using intact IMR-32 cells and 1.7 nM in cell-free assays using rat brain cytosolic AK). The inhibitory effect is not species-specific and its pharmacological selectivity is confirmed using a panel of more than 80 other enzymes, ion channels, and receptors, including various adesine receptors.

Specifications

Synonyms

BCP26047 | 5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyrido[2, 3-d]byrimidin-4-amine dihydrochloride | ABT702 | 1188890-28-9 | BCP20900 | BS-14522 | J-014088 | ABT 702 Dihydrochloride; ABT 702; ABT-702; ABT702 | ABT702 pound>>ABT 702 pound>>ABT-702 | 4-amin

Specifications & Purity

Moligand™, ≥90%

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 Adenosine kinase

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N.Cl.Cl
• IUPAC Name: 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine;dihydrochloride
• InChIKey: OOXNYFKPOPJIOT-UHFFFAOYSA-N
• INCHI: 1S/C22H19BrN6O.2ClH/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29;;/h1-5,10-13H,6-9H2,(H2,24,26,27,28);2*1H
• Isomeric SMILES: C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N.Cl.Cl
• WGK Germany: 3
• PubChem CID: 16760265
• Molecular Weight: 536.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Pyrido[2,3-d]pyrimidines Dialkylarylamines Bromobenzenes Aminopyridines and derivatives 2-halopyridines Pyrimidines and pyrimidine derivatives Morpholines Imidolactams Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Halobenzene - Bromobenzene - Aminopyridine - Imidolactam - Benzenoid - Pyrimidine - Oxazinane - Morpholine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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)

ADK Tchem Adenosine kinase (1 Activities)

Discover Target: ADK

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO (24 mg/ml). Insoluble in water.
• Melt Point(°C): 227-245° C (lit.)
• Molecular Weight: 536.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 534.034 Da
• Monoisotopic Mass: 534.034 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 564.000
• 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: 3

XLogP3