Details of the Drug

General Information of Drug (ID: DMXFRW9)

• Drug Name: 6-(2-aminophenoxy)benzo[d]isothiazol-3-amine
• Synonyms: CHEMBL458612; 6-(2-aminophenoxy)benzo[d]isothiazol-3-amine; SCHEMBL14241034; ZINC3818486; BDBM50274720; AKOS022180470; AJ-45722

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 257.31
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C13H11N3OS
  IUPAC Name: 6-(2-aminophenoxy)-1,2-benzothiazol-3-amine
  Canonical SMILES: C1=CC=C(C(=C1)N)OC2=CC3=C(C=C2)C(=NS3)N
  InChI: InChI=1S/C13H11N3OS/c14-10-3-1-2-4-11(10)17-8-5-6-9-12(7-8)18-16-13(9)15/h1-7H,14H2,(H2,15,16)
  InChIKey: HQCTTYOADNAJJR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44224215
  TTD ID: D0J0GM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Toll-like receptor 4 (TLR4)	TTISGCA	TLR4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Toll-like receptor 4 (TLR4)	DTT	TLR4	5.26E-01	0.35	0.46

References

• [1] Small molecule modulators of toll-like receptors. J Med Chem. 2008 Nov 13;51(21):6621-6.