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Chemical structure of Menin-MLL inhibitor 19

GC63064

Menin-MLL inhibitor 19

Also known as tert-butyl N-[[1-(2-amino-2-oxoethyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]carbamate

Menin-MLL inhibitor 19, a potent exo-aza spiro inhibitor of menin-mll interaction, example A17, extracted from patent WO2019120209A1

ChemicalCAS2360487-93-8MW645.7FormulaC30H34F3N7O4S
CAS number
2360487-93-8
Molecular weight
645.7
Formula
C30H34F3N7O4S
Solubility
DMSO ： 200 mg/mL (309·74 mM; Need ultrasonic)
InChIKey
FUBBZUWVZBXTGJ-UHFFFAOYSA-N
Catalogue number
GC63064
Brand
GLPBIO
Computed properties PubChem CID 147568539 · XLogP 4.4 · TPSA 162 Ų · H-bond donors 2
XLogP
4.4
TPSA
162 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
9
Heavy atoms
45

SMILES CC(C)(C)OC(=O)N(CC1=CC2=C(C=C1)N(C(=O)N2)CC(=O)N)C3CCC4(C3)CN(C4)C5=C6C=C(SC6=NC=N5)CC(F)(F)F

Computed descriptors from PubChem (CID 147568539), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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