Details of the Drug

General Information of Drug (ID: DMAGLI8)

Drug Name

S-(4-Methylbenzyl)isothiourea hydrochloride

Synonyms

940-63-6; CHEMBL1224315; DTXSID80501388; MolPort-019-952-918; S-(4-Methylbenzyl)Isothiourea HCl; NSC77403; NSC-77403; SR-01000635084-1; (4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)

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

216.73

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C9H13ClN2S
IUPAC Name: (4-methylphenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES: CC1=CC=C(C=C1)CSC(=N)N.Cl
InChI: InChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKey: WTAFMQGTBRUAGV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12526770
CAS Number: 940-63-6
TTD ID: D05LFV

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.