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Chemical structure of TAK-041

GC19811

TAK-041

Also known as 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

TAK-041 is a first-in-class, potent, and selective small-molecule G protein-coupled receptor 139 (GPR139) agonist with an EC50 of 22 nM that is being developed for treating cognitive impairment and negative symptoms associated with schizophrenia

ChemicalCAS1929519-13-0MW392.33FormulaC₁₈H₁₅F₃N₄O₃
CAS number
1929519-13-0
Molecular weight
392.33
Formula
C₁₈H₁₅F₃N₄O₃
Solubility
DMSO ： 100 mg/mL (254·89 mM; Need ultrasonic)
InChIKey
JZGLECLGVQRPPI-NSHDSACASA-N
Catalogue number
GC19811
Brand
GLPBIO
Computed properties PubChem CID 121349608 · XLogP 4 · TPSA 83.4 Ų · H-bond donors 1
XLogP
4
TPSA
83.4 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
28

SMILES C[C@@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

Computed descriptors from PubChem (CID 121349608), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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