Details of the Drug

General Information of Drug (ID: DM5Y1DC)

• Drug Name: 1,2-diamino cyclopentane-based derivative 21
• Synonyms: PMID26593218-Compound-43
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 404.5
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H20N6OS
  IUPAC Name: N-[(1S,2S)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2-(triazol-2-yl)benzamide
  Canonical SMILES: C1C[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC5=CC=CC=C5S4
  InChI: InChI=1S/C21H20N6OS/c28-20(14-6-1-3-10-18(14)27-22-12-13-23-27)24-15-8-5-9-16(15)25-21-26-17-7-2-4-11-19(17)29-21/h1-4,6-7,10-13,15-16H,5,8-9H2,(H,24,28)(H,25,26)/t15-,16-/m0/s1
  InChIKey: XAHDEDDXRWKNQO-HOTGVXAUSA-N
• Cross-matching ID:
  PubChem CID: 122438916
  TTD ID: D0C6GE

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.