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Chemical structure of Menin-MLL inhibitor 20

GC63538

Menin-MLL inhibitor 20

Also known as tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

Menin-MLL inhibitor 20 is an irreversible menin-MLL interaction inhibitor with antitumor activities (WO2020142557A1, Intermediate 6)

ChemicalCAS2448173-47-3MW612.72FormulaC33H40N8O4
CAS number
2448173-47-3
Molecular weight
612.72
Formula
C33H40N8O4
Solubility
DMSO ： 33·33 mg/mL (54·40 mM; ultrasonic and warming and heat to 60°C)
InChIKey
MPFHTFMFYAODPE-RUZDIDTESA-N
Catalogue number
GC63538
Brand
GLPBIO
Computed properties PubChem CID 154988919 · XLogP 3.6 · TPSA 138 Ų · H-bond donors 3
XLogP
3.6
TPSA
138 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
9
Heavy atoms
45

SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6

Computed descriptors from PubChem (CID 154988919), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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