Details of the Drug

General Information of Drug (ID: DM0XDFG)

Drug Name

S-(4-Bromobenzyl)isothiourea hydrobromide

Synonyms

111039-41-9; 4-bromobenzyl carbamimidothioate hydrobromide; S-(4-Bromobenzyl)isothiourea hydrobromide; {[(4-Bromophenyl)methyl]sulfanyl}methanimidamide hydrobromide; CHEMBL1224314; ([(4-Bromophenyl)methyl]sulfanyl)methanimidamide hydrobromide; SCHEMBL854064; KS-00001OGW; MolPort-002-945-994; STK099425; NSC403785; AKOS005396363; NSC-403785

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

326.05

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C8H10Br2N2S
IUPAC Name: (4-bromophenyl)methyl carbamimidothioate;hydrobromide
Canonical SMILES: C1=CC(=CC=C1CSC(=N)N)Br.Br
InChI: InChI=1S/C8H9BrN2S.BrH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey: PHMCIGUUXGYEBU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12465608
TTD ID: D03JAE

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.