nitisinone   Click here for help

GtoPdb Ligand ID: 6834

Synonyms: Orfadin® | SC-0735
Approved drug
nitisinone is an approved drug (FDA (2002), EMA (2005))
Compound class: Synthetic organic
Comment: Inhibits 4-hydroxyphenylpyruvate dioxygenase (HPD)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 94.35
Molecular weight 329.05
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric SMILES O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
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
InChI Key OUBCNLGXQFSTLU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2002), EMA (2005))
IUPAC Name Click here for help
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
International Nonproprietary Names Click here for help
INN number INN
7720 nitisinone
Synonyms Click here for help
Orfadin® | SC-0735
Database Links Click here for help
CAS Registry No. 104206-65-7
ChEMBL Ligand CHEMBL1337
DrugBank Ligand DB00348
DrugCentral Ligand 1944
GtoPdb PubChem SID 178103440
PubChem CID 115355
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Wikipedia Nitisinone