Details of the Drug

General Information of Drug (ID: DMPS1GW)

Drug Name
3-(4H-Imidazol-4-yl)benzenethiol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 176.24
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H8N2S
IUPAC Name
3-(4H-imidazol-4-yl)benzenethiol
Canonical SMILES
C1=CC(=CC(=C1)S)C2C=NC=N2
InChI
InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,9,12H
InChIKey
GGVYLSRKJAVBST-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25194941
TTD ID
D0G3RO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase. J Med Chem. 2008 Aug 28;51(16):4968-77.