Details of the Drug

General Information of Drug (ID: DMPKQER)

Drug Name

Diketonitrile

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

359.3

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C15H12F3NO4S
IUPAC Name: 2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
Canonical SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2
InChI: InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKey: ZTTKDUXKVPEXCG-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	4-Hydroxyphenylpyruvate dioxygenase as a drug discovery target. Drug News Perspect. 2003 Oct;16(8):493-6.