Details of the Drug

General Information of Drug (ID: DMESMBO)

Drug Name
2-(2-Methoxy-benzoyl)-cyclohexane-1,3-dione
Synonyms CHEMBL167062; 2-(2-Methoxybenzoyl)cyclohexane-1,3-dione; 2-(2-Methoxy-benzoyl)-cyclohexane-1,3-dione; SCHEMBL10192397
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) 246.26
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H14O4
IUPAC Name
2-(2-methoxybenzoyl)cyclohexane-1,3-dione
Canonical SMILES
COC1=CC=CC=C1C(=O)C2C(=O)CCCC2=O
InChI
InChI=1S/C14H14O4/c1-18-12-8-3-2-5-9(12)14(17)13-10(15)6-4-7-11(13)16/h2-3,5,8,13H,4,6-7H2,1H3
InChIKey
ADJLOHOSFKJYEC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12723197
TTD ID
D07IWD

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.