Details of the Drug

General Information of Drug (ID: DM7X2AY)

Drug Name
4-((pyridin-4-ylthio)methyl)benzene-1,2-diol
Synonyms CHEMBL199691; 4-((pyridin-4-ylthio)methyl)benzene-1,2-diol
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) 233.29
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NO2S
IUPAC Name
4-(pyridin-4-ylsulfanylmethyl)benzene-1,2-diol
Canonical SMILES
C1=CC(=C(C=C1CSC2=CC=NC=C2)O)O
InChI
InChI=1S/C12H11NO2S/c14-11-2-1-9(7-12(11)15)8-16-10-3-5-13-6-4-10/h1-7,14-15H,8H2
InChIKey
JVOZIFHFAIJCMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44406762
TTD ID
D07OLL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MIF messenger RNA (MIF mRNA) TT6804T MIF_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Classification of chemical compounds by protein-compound docking for use in designing a focused library. J Med Chem. 2006 Jan 26;49(2):523-33.