Nitisinone
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Molecular Identity
Nitisinone
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID: 115355
Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a mesotrione and a member of (trifluoromethyl)benzenes.
2D Structure
Properties
C14H10F3NO5
Molecular Formula
329.23
Molecular Weight
g/mol
329.0511
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
97
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
8
H-Bond Acceptors
524
Complexity
SMILES
Canonical SMILES
SMILES: C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]Isomeric SMILES
SMILES: C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]Synonyms(20)
Nitisinone104206-65-7Orfadin2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedionenitisinonanitisinonumSC-07352-(Alpha,alpha,alpha-trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedioneNITYR1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-K5BN214699DTXSID9042673CHEBI:50378
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Nitisinone
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