Details of the Drug

General Information of Drug (ID: DMBC9UK)

• Drug Name: 1,2-diamino cyclopentane-based derivative 17
• Synonyms: PMID26593218-Compound-39
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 435.5
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C23H22FN5OS
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-pyrazol-1-ylbenzamide
  Canonical SMILES: CN([C@H]1CCC[C@@H]1NC2=NC3=C(S2)C=C(C=C3)F)C(=O)C4=CC=CC=C4N5C=CC=N5
  InChI: InChI=1S/C23H22FN5OS/c1-28(22(30)16-6-2-3-8-19(16)29-13-5-12-25-29)20-9-4-7-17(20)26-23-27-18-11-10-15(24)14-21(18)31-23/h2-3,5-6,8,10-14,17,20H,4,7,9H2,1H3,(H,26,27)/t17-,20-/m0/s1
  InChIKey: OQAWFCAOFHFFQS-PXNSSMCTSA-N
• Cross-matching ID:
  PubChem CID: 118034890
  TTD ID: D0VE3H

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.