Details of the Drug

General Information of Drug (ID: DMN8TVB)

Drug Name

2-Acetyl-cyclohexane-1,3-dione

Synonyms

2-Acetyl-1,3-cyclohexanedione; 4056-73-9; 2-acetylcyclohexane-1,3-dione; 2-Acetyl-cyclohexane-1,3-dione; 1,3-Cyclohexanedione, 2-acetyl-; CHEMBL167675; CHNXDYRMRBQOEF-UHFFFAOYSA-N; ACMC-1CTSA; AC1L3C2Y; 2-acetyl1,3-cyclohexanedione; 2-acetyl-1,3-cyclohexadione; SCHEMBL170644; 1-acetyl-2,6-dioxocyclohexane; CTK4I3348; 1,3-Cyclohexanedione,2-acetyl-; DTXSID50193577; BDBM50088797; AKOS015906528; ZINC100068139; 2-Acetyl-1,3-cyclohexanedione, 98%; MCULE-5567869384; TC-171004; ST50997553; X3265; CS-0060856; Z-8544

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)

154.16

Logarithm of the Partition Coefficient (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H10O3
IUPAC Name: 2-acetylcyclohexane-1,3-dione
Canonical SMILES: CC(=O)C1C(=O)CCCC1=O
InChI: InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
InChIKey: CHNXDYRMRBQOEF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 138104
CAS Number: 4056-73-9
TTD ID: D0K3BO

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.