Details of the Drug

General Information of Drug (ID: DM3ZF95)

• Drug Name: 1,2-diamino cyclopentane-based derivative 10
• Synonyms: PMID26593218-Compound-32
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 433.9
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C20H20ClN3O4S
  IUPAC Name: N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
  Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)NC2COCC2NC3=NC4=C(S3)C=C(C=C4)Cl
  InChI: InChI=1S/C20H20ClN3O4S/c1-26-15-4-3-5-16(27-2)18(15)19(25)22-13-9-28-10-14(13)24-20-23-12-7-6-11(21)8-17(12)29-20/h3-8,13-14H,9-10H2,1-2H3,(H,22,25)(H,23,24)
  InChIKey: VWEKNQAXJFBOQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118034926
  TTD ID: D0FI1W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orexin receptor type 1 (HCRTR1)	TT60Q8D	OX1R_HUMAN	Antagonist	[1]
Orexin receptor type 2 (HCRTR2)	TT9N02I	OX2R_HUMAN	Antagonist	[1]

References

• [1] Substituted cyclopentanes, tetrahydrofurans and pyrrolidines as orexin-1-receptor antagonists for treatment of various CNS disorders (WO2015/055994; WO2015/124932; WO2015/124934).Expert Opin Ther Pat. 2016;26(3):409-15.