Details of the Drug

General Information of Drug (ID: DMO1R69)

Drug Name

S-(2,4-Dichlorobenzyl)isothiourea hydrobromide

Synonyms

S-(2,4-Dichlorobenzyl)isothiourea hydrobromide; CHEMBL1224483; 2,4-Dichlorobenzyl imidothiocarbamate; MLS000702775; SMR000226761; P-CHLOROBENZYLPSEUDOTHIURONIUM BROMIDE; [(2,4-dichlorophenyl)methyl]sulfanylmethanimidamide hydrobromide

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

316.04

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C8H9BrCl2N2S
IUPAC Name: (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)CSC(=N)N.Br
InChI: InChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKey: BNMARKYIMABDPE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15945669
TTD ID: D09JOM

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.