Details of the Drug

General Information of Drug (ID: DM9M5D1)

Drug Name

1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone

Synonyms

CHEMBL197115; 1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone; SCHEMBL7431618

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)

273.24

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H11NO5
IUPAC Name: 1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone
Canonical SMILES: C1=CC=C(C=C1)CC(=O)C2=C(C(=C(C=C2)O)O)[N+](=O)[O-]
InChI: InChI=1S/C14H11NO5/c16-11-7-6-10(13(14(11)18)15(19)20)12(17)8-9-4-2-1-3-5-9/h1-7,16,18H,8H2
InChIKey: WQKGHRQZAOQUHW-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 and biological evaluation of a novel series of "ortho-nitrated" inhibitors of catechol-O-methyltransferase. J Med Chem. 2005 Dec 15;48(25):8070-8.