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RS-25344 , CAS No.152814-89-6, Inhibitor of phosphodiesterase 4A;Inhibitor of phosphodiesterase 4B;Inhibitor of phosphodiesterase 4C;Inhibitor of phosphodiesterase 4D
Basic Description
Synonyms
SCHEMBL2469373 | Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, 1-(3-nitrophenyl)-3-(4-pyridinylmethyl)- | AKOS032945824 | 1-(3-Nitrophenyl)-3-(4-pyridinylmethyl)-pyrido[2,3-d]pyrimidine-2,3-(1H,3H)-dionehydrochloride | RS 25344 | 8-Aza-1-(3-nitrophenyl)-3-(4-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of phosphodiesterase 4A;Inhibitor of phosphodiesterase 4B;Inhibitor of phosphodiesterase 4C;Inhibitor of phosphodiesterase 4D
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridopyrimidines
Subclass
Pyrido[2,3-d]pyrimidines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrido[2,3-d]pyrimidines
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Pyrimidones Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrido[2,3-d]pyrimidine - Nitrobenzene - Nitroaromatic compound - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - C-nitro compound - Organic nitro compound - Urea - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
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
1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[3,2-e]pyrimidine-2,4-dione
INCHI
InChI=1S/C19H13N5O4/c25-18-16-5-2-8-21-17(16)23(14-3-1-4-15(11-14)24(27)28)19(26)22(18)12-13-6-9-20-10-7-13/h1-11H,12H2
InChIKey
YLHRMVRLIOIWTO-UHFFFAOYSA-N
Smiles
O=N(=O)c1cccc(c1)n1c(=O)n(Cc2ccncc2)c(=O)c2c1nccc2
Isomeric SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N2C3=C(C=CC=N3)C(=O)N(C2=O)CC4=CC=NC=C4
PubChem CID
9842556
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
375.300 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
375.097 Da
Monoisotopic Mass
375.097 Da
Topological Polar Surface Area
112.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
618.000
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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