Details of the Drug

General Information of Drug (ID: DMBGSHD)

Drug Name
3,5-Dinitrocatechol
Synonyms
3,5-dinitrocatechol; 3,5-dinitrobenzene-1,2-diol; 7659-29-2; 3,5-Dinitro-1,2-benzenediol; OR-486; 3,5-Dinitropyrocatechol; OR486; UNII-VK0VA22GY2; Pyrocatechol, 3,5-dinitro-; 1,2-Benzenediol, 3,5-dinitro-; BRN 2217246; VK0VA22GY2; 3,5-DINITROCATECHOL (OR-486); CHEMBL168276; 3,5-DINITRO-BENZENE-1,2-DIOL; DNC; SR-01000075610; OR 486; Ro 12812; Ro 01-2812; Tocris-0483; Spectrum_000187; Lopac-D-131; AC1MZC4M; Spectrum4_000747; Spectrum2_001109; Spectrum5_001163; Entacapone EP Impurity E; 3,5-Dinitrocatechol, solid; Lopac0_000477
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 200.11
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C6H4N2O6
IUPAC Name
3,5-dinitrobenzene-1,2-diol
Canonical SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKey
VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3870203
ChEBI ID
CHEMBL168276
CAS Number
7659-29-2
UNII
VK0VA22GY2
DrugBank ID
DB02105
TTD ID
D09AYR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.