NITISINONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A16AX04
UNII K5BN214699
EPA CompTox DTXSID9042673

Structure

InChI Key OUBCNLGXQFSTLU-UHFFFAOYSA-N
Smiles O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10F3NO5
Molecular Weight 329.23
AlogP 2.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 94.35
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
4-hydroxyphenylpyruvate dioxygenase inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 40-40 - 37 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 37 -
Rattus norvegicus
- 40-40 - - 50
Sus scrofa
- 40 - - -

Target Conservation

Protein: 4-hydroxyphenylpyruvate dioxygenase
Description: 4-hydroxyphenylpyruvate dioxygenase
Organism : Homo sapiens
P32754 ENSG00000158104

Cross References

Resources Reference
ChEBI 50378
ChEMBL CHEMBL1337
DrugBank DB00348
DrugCentral 1944
FDA SRS K5BN214699
Human Metabolome Database HMDB0014492
Guide to Pharmacology 6834
KEGG D05177
PharmGKB PA164777037
PubChem 115355
SureChEMBL SCHEMBL338795
ZINC ZINC000100014475
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