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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL1224484
  CAS Number: 22816-60-0
  TTD ID: D0P1CO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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]

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.