ENASIDENIB MESYLATE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII UF6PC17XAV
Parent Compound: ENASIDENIB

Structure

InChI Key ORZHZQZYWXEDDL-UHFFFAOYSA-N
Smiles CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O
InChI
InChI=1S/C19H17F6N7O.CH4O3S/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F6N7O4S
Molecular Weight 569.49
AlogP 4.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 108.74
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Isocitrate dehydrogenase [NADP], mitochondrial inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 123.6-318.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 123.6-318.6 - - -

Target Conservation

Protein: Isocitrate dehydrogenase [NADP], mitochondrial
Description: Isocitrate dehydrogenase [NADP], mitochondrial
Organism : Homo sapiens
P48735 ENSG00000182054

Cross References

Resources Reference
ChEMBL CHEMBL3989931
FDA SRS UF6PC17XAV
PubChem 90480031
SureChEMBL SCHEMBL16448052
CONTENTS