Details of the Drug

General Information of Drug (ID: DM4XWAU)

Drug Name
S-(4-Methoxybenzyl)isothiourea hydrochloride
Synonyms
25985-08-4; 4-Methoxybenzyl imidothiocarbamate hydrochloride; S-(4-Methoxybenzyl)isothiourea hydrochloride; CHEMBL1224394; 46234-22-4; 2-(4-Methoxybenzyl)isothiourea hydrochloride; SCHEMBL489767; DTXSID10551871; QGNMUFKTLKVUHM-UHFFFAOYSA-N; NSC67155; S-(4-Methoxybenzyl)Isothiourea HCl; NSC-67155; GEO-03857; AKOS030231098; S-(4-methoxybenzyl)thiopseudourea, hydrochloride; 2-(4-methoxybenzyl)-2-thiopseudo-urea hydrochloride; 2-(4-methoxybenzyl)-2-thiopseudourea, hydrochloride; 2-((4-methoxyphenyl)methyl)-2-thiopseudourea hydr
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 232.73
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C9H13ClN2OS
IUPAC Name
(4-methoxyphenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES
COC1=CC=C(C=C1)CSC(=N)N.Cl
InChI
InChI=1S/C9H12N2OS.ClH/c1-12-8-4-2-7(3-5-8)6-13-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKey
QGNMUFKTLKVUHM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13885856
ChEBI ID
CHEMBL1224394
CAS Number
25985-08-4
TTD ID
D0Q9JG
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.