Details of the Drug

General Information of Drug (ID: DMBY65W)

• Drug Name: 1,2-diamino cyclopentane-based derivative 15
• Synonyms: PMID26593218-Compound-37
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 440.5
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H18F2N6OS
  IUPAC Name: 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
  Canonical SMILES: C1C[C@@H]([C@H](C1)NC(=O)C2=C(C=CC(=C2)F)N3N=CC=N3)NC4=NC5=C(S4)C=C(C=C5)F
  InChI: InChI=1S/C21H18F2N6OS/c22-12-5-7-18(29-24-8-9-25-29)14(10-12)20(30)26-15-2-1-3-16(15)27-21-28-17-6-4-13(23)11-19(17)31-21/h4-11,15-16H,1-3H2,(H,26,30)(H,27,28)/t15-,16-/m0/s1
  InChIKey: WLEKLMFGOMPGEX-HOTGVXAUSA-N
• Cross-matching ID:
  PubChem CID: 122438665
  TTD ID: D02LWJ

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.