Details of the Drug

General Information of Drug (ID: DM7RG5I)

• Drug Name: 1,2-diamino cyclopentane-based derivative 2
• Synonyms: PMID26593218-Compound-24
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 392.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H24N4O3
  IUPAC Name: 2,6-dimethoxy-N-[(1S,2S)-2-(quinoxalin-2-ylamino)cyclopentyl]benzamide
  Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)N[C@H]2CCC[C@@H]2NC3=NC4=CC=CC=C4N=C3
  InChI: InChI=1S/C22H24N4O3/c1-28-18-11-6-12-19(29-2)21(18)22(27)26-17-10-5-9-16(17)25-20-13-23-14-7-3-4-8-15(14)24-20/h3-4,6-8,11-13,16-17H,5,9-10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
  InChIKey: GIWGNHDZELXXNP-IRXDYDNUSA-N
• Cross-matching ID:
  PubChem CID: 122438624
  TTD ID: D05QWJ

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.