Details of the Drug

General Information of Drug (ID: DM3VH7F)

Drug Name
2-(2-Bromo-benzoyl)-cyclohexane-1,3-dione
Synonyms 2-(2-Bromobenzoyl)cyclohexane-1,3-dione; CHEMBL168906; 88562-08-7; 1,3-Cyclohexanedione, 2-(2-bromobenzoyl)-; ACMC-20lbdp; 2-(2-Bromo-benzoyl)-cyclohexane-1,3-dione; CTK3A9588; DTXSID70558700
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) 295.13
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H11BrO3
IUPAC Name
2-(2-bromobenzoyl)cyclohexane-1,3-dione
Canonical SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C13H11BrO3/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-2,4-5,12H,3,6-7H2
InChIKey
XECQPEVQAQFNOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14301627
CAS Number
88562-08-7
TTD ID
D03FPH

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.