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Preladenant - 10mM in DMSO, high purity , CAS No.377727-87-2, Adenosine A2a receptor antagonist
Basic Description
Synonyms
Preladenant | 377727-87-2 | SCH-420814 | Sch 420814 | UNII-950O97NUPO | SCH420814 | MK-3814 | Preladenant(SCH420814) | 950O97NUPO | CHEMBL240624 | 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amin
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
Preladenant (SCH 420814) is a potent and selective antagonist at the adenosine A2A receptor. The adenosine A(2A) receptor has been implicated in the underlying biology of various neurological and psychiatric disorders, including Parkinson
Storage Temp
Store at -80°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
ANTAGONIST
Mechanism of action
Adenosine A2a receptor antagonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines Triazolopyrimidines Aminophenyl ethers Pyrazolo[3,4-d]pyrimidines Aniline and substituted anilines Phenoxy compounds Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives N-alkylpiperazines Triazoles Pyrazoles Furans Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Primary amines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Triazolopyrimidine - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - N-alkylpiperazine - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Furan - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Pyrazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Dialkyl ether - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
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)
Associated Targets(non-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
4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
INCHI
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
InChIKey
DTYWJKSSUANMHD-UHFFFAOYSA-N
Smiles
COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6
Isomeric SMILES
COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6
Molecular Weight
503.56
Reaxy-Rn
11065589
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11065589&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
503.600 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
9
Exact Mass
503.239 Da
Monoisotopic Mass
503.239 Da
Topological Polar Surface Area
125.000 Ų
Heavy Atom Count
37
Formal Charge
0
Complexity
722.000
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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