Details of the Drug

General Information of Drug (ID: DM10UX4)

• Drug Name: 1,2-diamino cyclopentane-based derivative 13
• Synonyms: PMID26593218-Compound-35
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 431.9
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H22ClN3O3S
  IUPAC Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
  Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)NC2CCCC2NC3=NC4=C(S3)C=C(C=C4)Cl
  InChI: InChI=1S/C21H22ClN3O3S/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-10-9-12(22)11-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)
  InChIKey: XFIKRNAXHULGOU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 123568419
  TTD ID: D03JAZ

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.