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risovalisib , CAS No.1494684-28-4, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha
Basic Description
Synonyms
risovalisib [INN] | SCHEMBL16622890 | CYH33 | CYH-33 | methyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate | RCA38L4HB5 | HY-123938 | Methyl N-(5-(6-((4-(meth
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolotriazines
Subclass
Pyrrolo[2,1-f][1,2,4]triazines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolo[2,1-f][1,2,4]triazines
Alternative Parents
Dialkylarylamines Aralkylamines N-alkylpiperazines 1,2,4-triazines Imidolactams Morpholines Substituted pyrroles Organic sulfonamides Organosulfonamides Pyridines and derivatives Heteroaromatic compounds Sulfonyls Carbamate esters Trialkylamines Azacyclic compounds Oxacyclic compounds Dialkyl ethers Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolo[2,1-f][1,2,4]triazine - Dialkylarylamine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Pyridine - Substituted pyrrole - Organic sulfonic acid amide - Organosulfonic acid amide - Triazine - Imidolactam - 1,2,4-triazine - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Organic sulfonic acid or derivatives - Pyrrole - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alkyl halide - Amine - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organic oxide - Organofluoride - Carbonyl group - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolo[2,1-f][1,2,4]triazines. These are aromatic heterocyclic compounds containing a pyrrolo[2,1-f][1,2,4]triazine ring system. Pyrrolo[2,1-f][1,2,4]triazine consists of a 1,2,4-triazine ring fused to and sharing the N2-atom with a pyrrole 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)
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
INCHI
InChI=1S/C24H29F3N8O5S/c1-39-23(36)29-20-12-18(24(25,26)27)17(13-28-20)21-30-22(33-7-9-40-10-8-33)19-11-16(15-35(19)31-21)14-32-3-5-34(6-4-32)41(2,37)38/h11-13,15H,3-10,14H2,1-2H3,(H,28,29,36)
InChIKey
KTLQDDGRBDLKMN-UHFFFAOYSA-N
Smiles
COC(=O)Nc1ncc(c(c1)C(F)(F)F)c1nn2cc(cc2c(n1)N1CCOCC1)CN1CCN(CC1)S(=O)(=O)C
Isomeric SMILES
COC(=O)NC1=NC=C(C(=C1)C(F)(F)F)C2=NN3C=C(C=C3C(=N2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C
PubChem CID
72550012
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
598.600 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
7
Exact Mass
598.193 Da
Monoisotopic Mass
598.193 Da
Topological Polar Surface Area
143.000 Ų
Heavy Atom Count
41
Formal Charge
0
Complexity
1010.000
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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