Details of the Drug

General Information of Drug (ID: DMXRLI6)

• Drug Name: 1,2-diamino cyclopentane-based derivative 22
• Synonyms: PMID26593218-Compound-44
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 406.4
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C21H19FN6O2
  IUPAC Name: N-[(1S,2S)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
  Canonical SMILES: C1C[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC5=C(O4)C=CC(=C5)F
  InChI: InChI=1S/C21H19FN6O2/c22-13-8-9-19-17(12-13)27-21(30-19)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1
  InChIKey: JFPYMDXVSVUGTP-HOTGVXAUSA-N
• Cross-matching ID:
  PubChem CID: 122438723
  TTD ID: D08KYM

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.