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

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.