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]
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
ChEBI ID
CHEMBL1224315
CAS Number
940-63-6
TTD ID
D05LFV
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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.