Details of the Drug

General Information of Drug (ID: DMPV674)

• Drug Name: 7-(2-Amino-ethyl)-4-hydroxy-3H-benzothiazol-2-one
• Synonyms: CHEMBL17357; 108773-04-2; 7-(2-Amino-ethyl)-4-hydroxy-3H-benzothiazol-2-one; SCHEMBL4740762; 2(3H)-BENZOTHIAZOLONE,7-(2-AMINOETHYL)-4-HYDROXY-; ZINC26894070; BDBM50020679; AKOS027394867; KB-293910; 7-(2-Aminoethyl)-1,3-benzothiazole-2,4-diol; 2(3H)-Benzothiazolone, 7-(2-aminoethyl)-4-hydroxy-

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); 210.26
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H10N2O2S
  IUPAC Name: 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
  Canonical SMILES: C1=CC(=C2C(=C1CCN)SC(=O)N2)O
  InChI: InChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)
  InChIKey: YPLJLRNXOFWVTL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10856744
  TTD ID: D0Y2BL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

References

• [1] Synthesis and evaluation of non-catechol D-1 and D-2 dopamine receptor agonists: benzimidazol-2-one, benzoxazol-2-one, and the highly potent benzot... J Med Chem. 1987 Jul;30(7):1166-76.