Details of the Drug

General Information of Drug (ID: DMKI719)

Drug Name

1-(3,4-dihydroxy-5-nitrophenyl)-2-phenoxyethanone

Synonyms

CHEMBL374904; SCHEMBL7251537

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)

289.24

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H11NO6
IUPAC Name: 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenoxyethanone
Canonical SMILES: C1=CC=C(C=C1)OCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI: InChI=1S/C14H11NO6/c16-12-7-9(6-11(14(12)18)15(19)20)13(17)8-21-10-4-2-1-3-5-10/h1-7,16,18H,8H2
InChIKey: JFIYNCBDNTXFDN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Catechol-O-methyl-transferase (COMT)	TTKWFB8	COMT_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Catechol-O-methyl-transferase (COMT)	DTT	COMT	9.24E-02	0.17	1.09

Molecular Expression Atlas (MEA)

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References

1	Synthesis, biological evaluation, and molecular modeling studies of a novel, peripherally selective inhibitor of catechol-O-methyltransferase. J Med Chem. 2004 Dec 2;47(25):6207-17.