Details of the Drug

General Information of Drug (ID: DMCBPI4)

• Drug Name: 1,2-diamino cyclopentane-based derivative 19
• Synonyms: PMID26593218-Compound-41
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 451.5
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C23H22FN5O2S
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
  Canonical SMILES: CC1=NOC(=N1)C2=CC=CC=C2C(=O)N(C)[C@H]3CCC[C@@H]3NC4=NC5=C(S4)C=C(C=C5)F
  InChI: InChI=1S/C23H22FN5O2S/c1-13-25-21(31-28-13)15-6-3-4-7-16(15)22(30)29(2)19-9-5-8-17(19)26-23-27-18-11-10-14(24)12-20(18)32-23/h3-4,6-7,10-12,17,19H,5,8-9H2,1-2H3,(H,26,27)/t17-,19-/m0/s1
  InChIKey: ZZOMOANEXSPUDO-HKUYNNGSSA-N
• Cross-matching ID:
  PubChem CID: 118034933
  TTD ID: D0L0YA

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.