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Chemical structure of S2116

GC64303

S2116

Also known as 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone;hydrochloride

S2116, a N-alkylated tranylcypromine (TCP) derivative, is a potent lysine-specific demethylase 1 (LSD1) inhibitor· S2116 increases H3K9 methylation and reciprocal H3K27 deacetylation at super-enhancer regions· S2116 induces apoptosis in TCP-resistant T-cell acute lymphoblastic leukemia (T-ALL) cells by repressing transcription of the NOTCH3 and TAL1 genes· S2116 significantly retardes the growth of T-ALL cells in xenotransplanted mice

ChemicalCAS2262489-89-2MW437.91FormulaC22H26ClF2N3O2
CAS number
2262489-89-2
Molecular weight
437.91
Formula
C22H26ClF2N3O2
InChIKey
URJCALSITIJIDU-AXKMXRCYSA-N
Catalogue number
GC64303
Brand
GLPBIO
Computed properties PubChem CID 141709216 · TPSA 67.6 Ų · H-bond donors 3 · H-bond acceptors 6
TPSA
67.6 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
30

SMILES C1CN(C[C@H]1N)C(=O)CN[C@@H]2C[C@H]2C3=C(C(=CC(=C3)F)F)OCC4=CC=CC=C4.Cl

Computed descriptors from PubChem (CID 141709216), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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