Details of the Drug

General Information of Drug (ID: DMNMCQJ)

Drug Name

S-(3,4-Dichlorobenzyl)isothiourea hydrochloride

Synonyms

22816-60-0; MreB Perturbing Compound A22; 2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride; S-(3,4-Dichlorobenzyl)isothiourea, HCl; 3,4-dichlorobenzyl carbamimidothioate hydrochloride; 2-[(3,4-dichlorophenyl)methyl]isothiourea hydrochloride; 2-(3,4-DICHLORO-BENZYL)-ISOTHIOUREA; {[(3,4-dichlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride; CHEMBL1224484; amino[(3,4-dichlorobenzyl)sulfanyl]methaniminium chloride; A 22 hydrochloride; AC1MD4YH

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

271.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C8H9Cl3N2S
IUPAC Name: (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES: C1=CC(=C(C=C1CSC(=N)N)Cl)Cl.Cl
InChI: InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKey: VBJNMXMOMSWRDV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2830968
CAS Number: 22816-60-0
TTD ID: D0P1CO

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.