Details of the Drug

General Information of Drug (ID: DMWJE2X)

Drug Name

S-(4-Chlorobenzyl)isothiourea hydrochloride

Synonyms

544-47-8; UNII-UG8Z59JOWY; 2-(4-Chlorobenzyl)-2-thiopseudourea hydrochloride; S-(4-Chlorobenzyl)Isothiouronium chloride; 4-CHLOROBENZYL CARBAMIMIDOTHIOATE HYDROCHLORIDE; 2-(p-Chlorobenzyl)isothiouronium chloride; p-Chlorobenzylpseudothiuronium chloride; EINECS 208-871-0; UG8Z59JOWY; Carbamimidothioic acid, (4-chlorophenyl)methyl ester, monohydrochloride; 4-chlorobenzyl imidothiocarbamate hydrochloride; s-(p-Chlorobenzyl)-thiuronium chloride; 4-CHLOROBENZYL CARBAMIMIDOTHIOATE HCL; Pseudourea, 2-(p-chlorobenzyl)-2-thio-,

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

237.15

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C8H10Cl2N2S
IUPAC Name: (4-chlorophenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES: C1=CC(=CC=C1CSC(=N)N)Cl.Cl
InChI: InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey: QAVHMIYSTFZJAU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 68342
CAS Number: 544-47-8
TTD ID: D0O9QG

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.