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Chemical structure of DS18561882

GC38906

DS18561882

Also known as N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide

DS18561882 is a novel, orally active, specific inhibitor of methylenetetrahydrofolate dehydrogenase (MTHFD2), exhibiting an IC50 value of 0·0063 μM

ChemicalCAS2227149-22-4MW608.63FormulaC28H31F3N4O6S
CAS number
2227149-22-4
Molecular weight
608.63
Formula
C28H31F3N4O6S
Solubility
DMSO： 250 mg/mL (410·76 mM)
InChIKey
OQKAKSSZSQPTDZ-INIZCTEOSA-N
Catalogue number
GC38906
Brand
GLPBIO
Computed properties PubChem CID 139486677 · XLogP 3.3 · TPSA 117 Ų · H-bond donors 1
XLogP
3.3
TPSA
117 Ų
H-bond donors
1
H-bond acceptors
12
Rotatable bonds
5
Heavy atoms
42

SMILES C[C@H]1CN(CCN1C)C2=C(C3=C(C=C2)C4=C(CN(CC4)C(=O)C5=CC(=C(C=C5)NS(=O)(=O)C)OC(F)(F)F)C(=O)O3)C

Computed descriptors from PubChem (CID 139486677), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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