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Small Molecules & Compound Libraries
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GPCR/G Protein
GPR139
TAK-041 , CAS No.T614307, Agonist of GPR139

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TAK-041 , CAS No.T614307, Agonist of GPR139

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 1929519-13-0
Molecular Weight: 392.33
PubChem CID: 121349608

In stock

Item Number

T614307

Grouped product items
SKU	Size	Availability	Price
T614307-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$139.90
T614307-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$451.90
T614307-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

View related series

Class A GPCR (4138) GPR139 Agonist (6)

Basic Description

Synonyms	(S)-2-(4-Oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide \| Zelatriazin
Specifications & Purity	Moligand™, ≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	AGONIST
Mechanism of action	Agonist of GPR139
Product Description	Zelatriazin (TAK-041; NBI-1065846) is a potent and selective GPR139 agonist with an EC50 of 22 nM. Zelatriazin has the potential for the research of negative symptoms associated with schizophrenia.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Benzo-1,2,3-triazines Phenoxy compounds Phenol ethers 1,2,3-triazines Heteroaromatic compounds Trihalomethanes Lactams Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzo-1,2,3-triazine - Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - 1,2,3-triazine - Benzenoid - Triazine - Monocyclic benzene moiety - Heteroaromatic compound - Trihalomethane - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
External Descriptors	Not available
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)

GPR139 Tchem Probable G-protein coupled receptor 139 (3 Activities)

Discover Target: GPR139

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

GPR139 Tchem Probable G-protein coupled receptor 139 (972 Activities)

Discover Target: GPR139

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

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mus musculus (284745 Activities)

Explore this target

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

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	2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
INCHI	InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
InChIKey	JZGLECLGVQRPPI-NSHDSACASA-N
Smiles	CC(C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
Isomeric SMILES	C[C@@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
MeSH Entry Terms	2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-((1S)-1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide;TAK-041;TAK041
Molecular Weight	392.33

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	392.300 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	392.11 Da
Monoisotopic Mass	392.11 Da
Topological Polar Surface Area	83.400 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	605.000
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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