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Chemical structure of TAK-243 (MLN7243)

GC32737

TAK-243 (MLN7243)

Also known as [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

TAK-243 (MLN7243) is a selective inhibitor of ubiquitin activating enzyme (UBA1) with an IC50 value of 1nM

ChemicalCAS1450833-55-2MW519.52FormulaC19H20F3N5O5S2
CAS number
1450833-55-2
Molecular weight
519.52
Formula
C19H20F3N5O5S2
Solubility
DMSO ： 50 mg/mL (96·24 mM);Water ： 1 mg/mL (1·92 mM)
InChIKey
KJDAGXLMHXUAGV-DGWLBADLSA-N
Catalogue number
GC32737
Brand
GLPBIO
Computed properties PubChem CID 71715374 · XLogP 2 · TPSA 186 Ų · H-bond donors 4
XLogP
2
TPSA
186 Ų
H-bond donors
4
H-bond acceptors
13
Rotatable bonds
7
Heavy atoms
34

SMILES C1[C@@H]([C@H]([C@H]([C@@H]1NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F)O)O)COS(=O)(=O)N

Computed descriptors from PubChem (CID 71715374), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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