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Chemical structure of TAK1-IN-2

GC62497

TAK1-IN-2

Also known as 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide

TAK1-IN-2 is a potent and selective TAK1 inhibitor, with an IC50> of 2 nM

ChemicalCAS2763213-98-3MW540.52FormulaC26H26F2N6O5
CAS number
2763213-98-3
Molecular weight
540.52
Formula
C26H26F2N6O5
Solubility
DMSO ： 10 mg/mL (18·50 mM; ultrasonic and warming and heat to 60°C)
InChIKey
QEAYKBGEHPZBIL-CQSZACIVSA-N
Catalogue number
GC62497
Brand
GLPBIO
Computed properties PubChem CID 162640852 · XLogP 1.8 · TPSA 151 Ų · H-bond donors 3
XLogP
1.8
TPSA
151 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
9
Heavy atoms
39

SMILES C[C@H](C(=O)NC)N(CC1=CC=CC=C1OC(F)F)C(=O)C2=CN=C(N2)C(=O)N3CC4=C(C3)C=C(C=C4)C(=O)N

Computed descriptors from PubChem (CID 162640852), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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