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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.