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]
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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]

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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.