Details of the Drug

General Information of Drug (ID: DMTZDUV)

• Drug Name: 1,2-diamino cyclopentane-based derivative 14
• Synonyms: PMID26593218-Compound-36
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 421.5
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H20FN5OS
  IUPAC Name: N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide
  Canonical SMILES: C1C[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2N3C=CC=N3)NC4=NC5=C(S4)C=C(C=C5)F
  InChI: InChI=1S/C22H20FN5OS/c23-14-9-10-18-20(13-14)30-22(27-18)26-17-7-3-6-16(17)25-21(29)15-5-1-2-8-19(15)28-12-4-11-24-28/h1-2,4-5,8-13,16-17H,3,6-7H2,(H,25,29)(H,26,27)/t16-,17-/m0/s1
  InChIKey: IJDOZFOBWAKVFH-IRXDYDNUSA-N
• Cross-matching ID:
  PubChem CID: 118025684
  TTD ID: D0NX4W

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.