Details of the Drug

General Information of Drug (ID: DMEK9DH)

Drug Name

3-hydroxy-2-propionylcyclohex-2-enone

Synonyms

CHEMBL308796; 62847-90-9; AC1LBQYE; 2-(1-hydroxypropylidene)cyclohexane-1,3-dione; CTK2B1414; DTXSID40343105; ROVGIVWUAMEQQN-UHFFFAOYSA-N; ZINC4786244; 2-Cyclohexen-3-ol-1-one, 2-propioyl-; 2-Propionyl-3-hydroxy-2-cyclohexene-1-one; 3-Hydroxy-2-propionyl-2-cyclohexen-1-one #; 2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxopropyl)-

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)

1.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H12O3
IUPAC Name: 2-(1-hydroxypropylidene)cyclohexane-1,3-dione
Canonical SMILES: CCC(=C1C(=O)CCCC1=O)O
InChI: InChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h10H,2-5H2,1H3
InChIKey: KIXYWPAKWURPPK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 587484
CAS Number: 62847-90-9
TTD ID: D0I6SI

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	Enzyme inhibition potency enhancement by active site metal chelating and hydrogen bonding induced conformation-restricted cyclopropanecarbonyl deri... Bioorg Med Chem Lett. 2006 Dec 1;16(23):6024-7.