Details of the Drug

General Information of Drug (ID: DMP8J7E)

Drug Name

2-Propionyl-cyclohexane-1,3-dione

Synonyms

CHEMBL166694; 104775-30-6; 2-Propionyl-cyclohexane-1,3-dione; 1,3-Cyclohexanedione, 2-(1-oxopropyl)-; SCHEMBL8639644; DTXSID50448337; DVLHCJHTXAHANV-UHFFFAOYSA-N; 2-Propanoyl-1,3-cyclohexanedione; 2-propionylcyclohexane-1,3-dione; BDBM50088802; AKOS006243102

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)

168.19

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H12O3
IUPAC Name: 2-propanoylcyclohexane-1,3-dione
Canonical SMILES: CCC(=O)C1C(=O)CCCC1=O
InChI: InChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h9H,2-5H2,1H3
InChIKey: DVLHCJHTXAHANV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10920903
CAS Number: 104775-30-6
TTD ID: D0MZ9D

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.