Details of the Drug

General Information of Drug (ID: DM94V8D)

Drug Name

5,6-dihydroxy-7-nitro-2,3-dihydroinden-1-one

Synonyms

5,6-dihydroxy-7-nitro-1-indanone; 383382-47-6; CHEMBL9039; SCHEMBL7432202; ULOQNEJBWLIGHK-UHFFFAOYSA-N; 5,6-Dihydroxy-7-nitro-indan-1-one

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)

209.16

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C9H7NO5
IUPAC Name: 5,6-dihydroxy-7-nitro-2,3-dihydroinden-1-one
Canonical SMILES: C1CC(=O)C2=C(C(=C(C=C21)O)O)[N+](=O)[O-]
InChI: InChI=1S/C9H7NO5/c11-5-2-1-4-3-6(12)9(13)8(7(4)5)10(14)15/h3,12-13H,1-2H2
InChIKey: ULOQNEJBWLIGHK-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.