IDH305

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key DCGDPJCUIKLTDU-QWQRMKEZSA-N
Smiles Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChI
InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14+,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22F4N6O2
Molecular Weight 490.46
AlogP 5.12
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 93.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 73-316 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 73-316 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4167360
CONTENTS