Details of the Drug

General Information of Drug (ID: DMVHL3W)

• Drug Name: 1,2-diamino cyclopentane-based derivative 34
• Synonyms: PMID26593218-Compound-55
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 422.5
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C21H19FN6OS
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-pyrazol-1-ylpyridine-2-carboxamide
  Canonical SMILES: C1C[C@@H]([C@H](C1)NC(=O)C2=C(C=CC=N2)N3C=CC=N3)NC4=NC5=C(S4)C=C(C=C5)F
  InChI: InChI=1S/C21H19FN6OS/c22-13-7-8-16-18(12-13)30-21(27-16)26-15-5-1-4-14(15)25-20(29)19-17(6-2-9-23-19)28-11-3-10-24-28/h2-3,6-12,14-15H,1,4-5H2,(H,25,29)(H,26,27)/t14-,15-/m0/s1
  InChIKey: ZNHYIIOVQSLYRA-GJZGRUSLSA-N
• Cross-matching ID:
  PubChem CID: 126666451
  TTD ID: D0EG3N

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.