Details of the Drug

General Information of Drug (ID: DMUJQX1)

Drug Name
2-(2-Nitro-benzoyl)-cyclohexane-1,3-dione
Synonyms
CHEMBL169696; 2-(2-nitrobenzoyl)cyclohexane-1,3-dione; 1,3-Cyclohexanedione, 2-(2-nitrobenzoyl)-; 104206-60-2; 2-(2-Nitro-benzoyl)-cyclohexane-1,3-dione; ACMC-20m705; SCHEMBL7275303; CTK0G6513; DTXSID90553792; ZZJZBPYZTKGWTD-UHFFFAOYSA-N; 2-nitrobenzoylcyclohexane-1,3-dione; BDBM50088793; 2-(2-nitrobenzoyl)-1 ,3-cyclohexanedione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 261.23
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H11NO5
IUPAC Name
2-(2-nitrobenzoyl)cyclohexane-1,3-dione
Canonical SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11NO5/c15-10-6-3-7-11(16)12(10)13(17)8-4-1-2-5-9(8)14(18)19/h1-2,4-5,12H,3,6-7H2
InChIKey
ZZJZBPYZTKGWTD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13983070
CAS Number
104206-60-2
TTD ID
D01TZT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hydroxyphenylpyruvate dioxygenase (HPD) TT8DSFC HPPD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 SAR studies of 2-o-substituted-benzoyl- and 2-alkanoyl-cyclohexane-1,3-diones as inhibitors of 4-hydroxyphenylpyruvate dioxygenase. Bioorg Med Chem Lett. 2000 May 1;10(9):843-5.