Details of the Drug

General Information of Drug (ID: DMYGULD)

Drug Name

S-(4-Cyanobenzyl)isothiourea hydrobromide

Synonyms

S-(4-Cyanobenzyl)isothiourea hydrobromide; CHEMBL1224395; MolPort-019-952-878

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

272.17

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C9H10BrN3S
IUPAC Name: (4-cyanophenyl)methyl carbamimidothioate;hydrobromide
Canonical SMILES: C1=CC(=CC=C1CSC(=N)N)C#N.Br
InChI: InChI=1S/C9H9N3S.BrH/c10-5-7-1-3-8(4-2-7)6-13-9(11)12;/h1-4H,6H2,(H3,11,12);1H
InChIKey: ONSRFABKCKXUCK-UHFFFAOYSA-N

Cross-matching ID

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)

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.