Details of the Drug

General Information of Drug (ID: DMNXDWV)

Drug Name
S-(4-Ethylbenzyl)isothiourea hydrochloride
Synonyms CHEMBL1224390; S-(4-Ethylbenzyl)Isothiourea HCl
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 230.76
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C10H15ClN2S
IUPAC Name
(4-ethylphenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES
CCC1=CC=C(C=C1)CSC(=N)N.Cl
InChI
InChI=1S/C10H14N2S.ClH/c1-2-8-3-5-9(6-4-8)7-13-10(11)12;/h3-6H,2,7H2,1H3,(H3,11,12);1H
InChIKey
FLLOBRZODSODRU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49866090
ChEBI ID
CHEMBL1224390
TTD ID
D05AFW
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.