Details of the Drug

General Information of Drug (ID: DM143OK)

• Drug Name: 1,2-diamino cyclopentane-based derivative 3
• Synonyms: PMID26593218-Compound-25
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 397.5
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H23N3O3S
  IUPAC Name: N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide
  Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)N[C@H]2CCC[C@H]2NC3=NC4=CC=CC=C4S3
  InChI: InChI=1S/C21H23N3O3S/c1-26-16-10-6-11-17(27-2)19(16)20(25)22-13-8-5-9-14(13)23-21-24-15-7-3-4-12-18(15)28-21/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m0/s1
  InChIKey: PQSRJJBKNVQRDI-UONOGXRCSA-N
• Cross-matching ID:
  PubChem CID: 122438686
  TTD ID: D0VR1K

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.