Details of the Drug

General Information of Drug (ID: DM4GN0E)

Drug Name

2-(2-Methyl-benzoyl)-cyclohexane-1,3-dione

Synonyms

CHEMBL355470; 2-(2-Methylbenzoyl)cyclohexane-1,3-dione; 2-(2-Methyl-benzoyl)-cyclohexane-1,3-dione; SCHEMBL10191381

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

230.26

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H14O3
IUPAC Name: 2-(2-methylbenzoyl)cyclohexane-1,3-dione
Canonical SMILES: CC1=CC=CC=C1C(=O)C2C(=O)CCCC2=O
InChI: InChI=1S/C14H14O3/c1-9-5-2-3-6-10(9)14(17)13-11(15)7-4-8-12(13)16/h2-3,5-6,13H,4,7-8H2,1H3
InChIKey: ZGPNNJNODAAWSM-UHFFFAOYSA-N

Cross-matching ID

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]

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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.