Details of the Drug

General Information of Drug (ID: DMNG6JB)

Drug Name

S-(3-Chlorobenzyl)isothiourea hydrochloride

Synonyms

2-(3-Chlorobenzyl)-2-thiopseudourea hydrochloride; CHEMBL1224311; MolPort-003-912-538; S-(3-Chlorobenzyl)Isothiourea HCl; NSC201820; GEO-03858; AKOS024333709

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

Cross-matching ID

PubChem CID: 13266247
TTD ID: D07NSZ

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.