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
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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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2002), EMA (2005))
IUPAC Name Click here for help
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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UniChem Compound Search for chemical match using the InChIKey OUBCNLGXQFSTLU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OUBCNLGXQFSTLU-UHFFFAOYSA-N
Wikipedia Nitisinone