TAK-020 - Moligand™ , Inhibitor of Bruton tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of SRC proto-oncogene; non-receptor tyrosine kinase, 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

CAS: T614306 Cat. No.: T614306 PubChem CID: 136286736

GRADE & PURITY Moligand™

Synonyms

1627603-21-7 | SCHEMBL16008415 | 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-(1-oxo-2-prop

Storage

Room temperature

Specifications

Synonyms

1627603-21-7 | SCHEMBL16008415 | 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-(1-oxo-2-prop

Specifications & Purity

Moligand™

Storage

Room temperature

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

Names and Identifiers

• Canonical Smiles: C(=O)(C=C)N1C[C@H](CC1)Oc1nc(cc2ccccc12)c1[nH]c(=O)[nH]n1
• IUPAC Name: 3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
• InChIKey: HIMUHMBGRATXMK-LBPRGKRZSA-N
• 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
• Isomeric SMILES: C=CC(=O)N1CC[C@@H](C1)OC2=NC(=CC3=CC=CC=C32)C4=NNC(=O)N4
• PubChem CID: 136286736

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (0 Activities)

Discover Target: SRC

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LCK Tclin Tyrosine-protein kinase Lck (0 Activities)

Discover Target: LCK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BTK Tclin Tyrosine-protein kinase BTK (0 Activities)

Discover Target: BTK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)

Discover Target: ITK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)

Discover Target: BLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)

Discover Target: ERBB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)

Discover Target: BMX

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE10A Tclin Phosphodiesterase 10A (5542 Activities)

Discover Target: PDE10A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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