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Applications
Protein kinases
Lipid modifying kinases
dezapelisib , CAS No.1262440-25-4, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta;Inhi
dezapelisib , CAS No.1262440-25-4, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta;Inhi
Basic Description
Synonyms
Dezapelisib [USAN] | DEZAPELISIB [WHO-DD] | SCHEMBL975754 | Q27254856 | 1262440-25-4 | AKOS040748242 | INCB 40093 | (S)-7-(1-(9H-purin-6-ylamino)ethyl)-6-(3-fluorophenyl)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one | CS-0030543 | 2K59L7G59M | Dezapelisib |
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta;Inhi
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrimidines
Alternative Parents
6-alkylaminopurines Secondary alkylarylamines Pyrimidones Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Imidazoles Heteroaromatic compounds Thiazoles Lactams Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organofluorides Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
5-phenylpyrimidine - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Fluorobenzene - Halobenzene - Pyrimidone - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Thiazole - Azole - Imidazole - Heteroaromatic compound - Lactam - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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
6-(3-fluorophenyl)-3-methyl-7-[(1S)-1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
INCHI
InChI=1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKey
RSIWALKZYXPAGW-NSHDSACASA-N
Smiles
CC1=CSC2=NC(=C(C(=O)N12)C3=CC(=CC=C3)F)C(C)NC4=NC=NC5=C4NC=N5
Isomeric SMILES
CC1=CSC2=NC(=C(C(=O)N12)C3=CC(=CC=C3)F)[C@H](C)NC4=NC=NC5=C4NC=N5
Alternate CAS
1262440-25-4
PubChem CID
58111426
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
421.500 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
4
Exact Mass
421.112 Da
Monoisotopic Mass
421.112 Da
Topological Polar Surface Area
124.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
815.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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