Details of the Drug

General Information of Drug (ID: DMLGKYI)

• Drug Name: PMID30185082-Compound-56
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 389.6
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H31N3S2
  IUPAC Name: 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazole-2-thione
  Canonical SMILES: C1CCC(CC1)N2CCN(CC2)CCCCN3C4=CC=CC=C4SC3=S
  InChI: InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
  InChIKey: FJGOTAJCEJCFEV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 17756659
  TTD ID: D0M5LL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sigma intracellular receptor 2 (TMEM97)	TT9NXW4	SGMR2_HUMAN	Ligand	[1]

References

• [1] The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.