Details of the Drug

General Information of Drug (ID: DM0XDFG)

Drug Name
S-(4-Bromobenzyl)isothiourea hydrobromide
Synonyms
111039-41-9; 4-bromobenzyl carbamimidothioate hydrobromide; S-(4-Bromobenzyl)isothiourea hydrobromide; {[(4-Bromophenyl)methyl]sulfanyl}methanimidamide hydrobromide; CHEMBL1224314; ([(4-Bromophenyl)methyl]sulfanyl)methanimidamide hydrobromide; SCHEMBL854064; KS-00001OGW; MolPort-002-945-994; STK099425; NSC403785; AKOS005396363; NSC-403785
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 326.05
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C8H10Br2N2S
IUPAC Name
(4-bromophenyl)methyl carbamimidothioate;hydrobromide
Canonical SMILES
C1=CC(=CC=C1CSC(=N)N)Br.Br
InChI
InChI=1S/C8H9BrN2S.BrH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey
PHMCIGUUXGYEBU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12465608
ChEBI ID
CHEMBL1224314
TTD ID
D03JAE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5126-9.