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]
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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
CAS Number: 25985-08-4
TTD ID: D0Q9JG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.