Details of the Drug

General Information of Drug (ID: DMHEX1Q)

• Drug Name: 1,2-diamino cyclopentane-based derivative 16
• Synonyms: PMID26593218-Compound-38
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 437.5
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C22H20FN5O2S
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
  Canonical SMILES: CC1=NOC(=N1)C2=CC=CC=C2C(=O)N[C@H]3CCC[C@@H]3NC4=NC5=C(S4)C=C(C=C5)F
  InChI: InChI=1S/C22H20FN5O2S/c1-12-24-21(30-28-12)15-6-3-2-5-14(15)20(29)25-16-7-4-8-17(16)26-22-27-18-10-9-13(23)11-19(18)31-22/h2-3,5-6,9-11,16-17H,4,7-8H2,1H3,(H,25,29)(H,26,27)/t16-,17-/m0/s1
  InChIKey: HAQWTGIMJAZGBJ-IRXDYDNUSA-N
• Cross-matching ID:
  PubChem CID: 122438757
  TTD ID: D0AL3I

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.