Details of the Drug

General Information of Drug (ID: DMJ4ACP)

• Drug Name: 1,2-diamino cyclopentane-based derivative 6
• Synonyms: PMID26593218-Compound-28
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 429.5
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H24FN3O3S
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide
  Canonical SMILES: CN([C@H]1CCC[C@@H]1NC(=O)C2=C(C=CC=C2OC)OC)C3=NC4=C(S3)C=C(C=C4)F
  InChI: InChI=1S/C22H24FN3O3S/c1-26(22-25-15-11-10-13(23)12-19(15)30-22)16-7-4-6-14(16)24-21(27)20-17(28-2)8-5-9-18(20)29-3/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,27)/t14-,16-/m0/s1
  InChIKey: TWWJAOFWTFXPRC-HOCLYGCPSA-N
• Cross-matching ID:
  PubChem CID: 122438920
  TTD ID: D0ZC1O

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.