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MRS 2395 , CAS No.491611-55-3
an antagonist of the P2Y12 purinoceptor
Basic Description
Synonyms
2-{[2-Chloro-6-(methylamino)-9H-purin-9-yl]methyl}propane-1,3-diyl bis(2,2-dimethylpropanoate) | DTXSID40435170 | 2,2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTER | BDBM50549523 | HY-136501
Storage Temp
Room temperature
Shipped In
Normal
Product Description
MRS 2395 is an antagonist for the P2Y12 purinoceptor, which causes platelet aggregation in rats via ADP induction. Studies indicate that MRS 2395 reverses the inhibition of cAMP in rat and human platelets by antagonizing the effects of ADP on cAMP in the presence of PGE. It is known that this inhibition occurs without affecting the purinoceptor P2Y1 in transfected astrocytoma cells.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
6-aminopurines
Direct Parent
6-alkylaminopurines
Alternative Parents
Aminopyrimidines and derivatives 2-halopyrimidines N-substituted imidazoles Imidolactams Dicarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
6-alkylaminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Dicarboxylic acid or derivatives - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
INCHI
InChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
InChIKey
NASABYJQIYJDID-UHFFFAOYSA-N
Smiles
CC(C)(C)C(=O)OCC(CN1C=NC2=C(N=C(N=C21)Cl)NC)COC(=O)C(C)(C)C
Isomeric SMILES
CC(C)(C)C(=O)OCC(CN1C=NC2=C(N=C(N=C21)Cl)NC)COC(=O)C(C)(C)C
WGK Germany
3
Molecular Weight
439.94
Reaxy-Rn
9289885
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9289885&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO: >10 mg/mL: water: insoluble
Molecular Weight
439.900 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
11
Exact Mass
439.199 Da
Monoisotopic Mass
439.199 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
577.000
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
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