ivosidenib   Click here for help

GtoPdb Ligand ID: 9217

Synonyms: AG-120 | AG120 | Tibsovo®
Approved drug
ivosidenib is an approved drug (FDA (2018))
Compound class: Synthetic organic
Comment: Ivosidenib (AG-120) is an orally active, selective inhibitor of isocitrate dehydrogenase 1 (IDH1) [5], in particular with activity against IDH1 R132H or R132C mutants. It is one of the compounds claimed in Agios' patent WO2013107291, where it is Compound 176 [4]. It is structurally related to AGI-5198 also from Agios.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 119.29
Molecular weight 582.14
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccnc(c1)N1C(=O)CCC1C(=O)N(C(c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1cncc(c1)F
Isomeric SMILES N#Cc1ccnc(c1)N1C(=O)CC[C@H]1C(=O)N([C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1cncc(c1)F
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
InChI Key WIJZXSAJMHAVGX-DHLKQENFSA-N
Bioactivity Comments
Ivosidenib inhibits both R132H and R132C IDH1 mutants with IC50s < 100nM [4].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
isocitrate dehydrogenase (NADP(+)) 1 Primary target of this compound Hs Inhibitor Inhibition - - - 4
[4]