Details of the Drug

General Information of Drug (ID: DM5FVH0)

• Drug Name: 1,2-diamino cyclopentane-based derivative 29
• Synonyms: PMID26593218-Compound-50
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 431.4
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C20H20F3N7O
  IUPAC Name: N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
  Canonical SMILES: C[C@@]1(CCC[C@@H]1NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=C(N=C4)C(F)(F)F
  InChI: InChI=1S/C20H20F3N7O/c1-19(29-17-12-24-16(11-25-17)20(21,22)23)8-4-7-15(19)28-18(31)13-5-2-3-6-14(13)30-26-9-10-27-30/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H,25,29)(H,28,31)/t15-,19-/m0/s1
  InChIKey: HMHQKDBOHKCIIS-KXBFYZLASA-N
• Cross-matching ID:
  PubChem CID: 118308114
  TTD ID: D06OTA

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.