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TAK-020 , CAS No.T614306, Inhibitor of Bruton tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of SRC proto-oncogene; non-receptor tyrosine kinase
Basic Description
Synonyms
1627603-21-7 | SCHEMBL16008415 | CS-0254159 | HY-132879 | U3T5W003VP | (S)-3-(1-((1-acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-1H-1,2,4-triazol-5(4H)-one | compound 3 [PMID: 34448571] | AKOS040759851 | 3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-(1-(((3S)-1-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of Bruton tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of SRC proto-oncogene; non-receptor tyrosine kinase
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Triazolones
Direct Parent
Aryl 1,2,4-triazolones
Alternative Parents
Pyridyl-1,2,4-triazoles Isoquinolines and derivatives N-acylpyrrolidines Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Acrylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Aryl 1,2,4-triazol-3-one - Pyridyltriazole - Pyridyl-1,2,4-triazole - Isoquinoline - N-acylpyrrolidine - Alkyl aryl ether - Pyridine - Benzenoid - Acrylic acid or derivatives - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl 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
3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
INCHI
InChI=1S/C18H17N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h2-6,9,12H,1,7-8,10H2,(H2,20,21,22,25)/t12-/m0/s1
InChIKey
HIMUHMBGRATXMK-LBPRGKRZSA-N
Smiles
C(=O)(C=C)N1C[C@H](CC1)Oc1nc(cc2ccccc12)c1[nH]c(=O)[nH]n1
Isomeric SMILES
C=CC(=O)N1CC[C@@H](C1)OC2=NC(=CC3=CC=CC=C32)C4=NNC(=O)N4
PubChem CID
136286736
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
351.400 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
351.133 Da
Monoisotopic Mass
351.133 Da
Topological Polar Surface Area
95.900 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
622.000
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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