Details of the Drug

General Information of Drug (ID: DM4O3DW)

Drug Name
3,4-Dihydroxybenzaldehyde
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 138.12
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H6O3
IUPAC Name
3,4-dihydroxybenzaldehyde
Canonical SMILES
C1=CC(=C(C=C1C=O)O)O
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKey
IBGBGRVKPALMCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8768
ChEBI ID
CHEMBL222021
CAS Number
139-85-5
UNII
4PVP2HCH4T
DrugBank ID
DB11268
TTD ID
D03VOJ
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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
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.