IVOSIDENIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XX62
UNII Q2PCN8MAM6

Structure

InChI Key WIJZXSAJMHAVGX-DHLKQENFSA-N
Smiles N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChI
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22ClF3N6O3
Molecular Weight 582.97
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 119.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
12.47-27.23 3.5-65 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
12.47-27.23 3.5-65 - - -

Target Conservation

Protein: Isocitrate dehydrogenase [NADP] cytoplasmic
Description: Isocitrate dehydrogenase [NADP] cytoplasmic
Organism : Homo sapiens
O75874 ENSG00000138413

Cross References

Resources Reference
ChEBI 145430
ChEMBL CHEMBL3989958
DrugBank DB14568
DrugCentral 5292
FDA SRS Q2PCN8MAM6
Guide to Pharmacology 9217
PubChem 71657455
SureChEMBL SCHEMBL15122512
ZINC ZINC000205136523
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