Details of the Drug

General Information of Drug (ID: DMQX8SD)

• Drug Name: 1,2-diamino cyclopentane-based derivative 32
• Synonyms: PMID26593218-Compound-53
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 442.4
  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: C22H21F3N6O
  IUPAC Name: N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
  Canonical SMILES: C[C@@]1(CCC[C@@H]1NC(=O)C2=CC=CC=C2C3=NC=CC=N3)NC4=NC=C(N=C4)C(F)(F)F
  InChI: InChI=1S/C22H21F3N6O/c1-21(31-18-13-28-17(12-29-18)22(23,24)25)9-4-8-16(21)30-20(32)15-7-3-2-6-14(15)19-26-10-5-11-27-19/h2-3,5-7,10-13,16H,4,8-9H2,1H3,(H,29,31)(H,30,32)/t16-,21-/m0/s1
  InChIKey: WZNUKPZCVKITNK-KKSFZXQISA-N
• Cross-matching ID:
  PubChem CID: 118308140
  TTD ID: D0S4UG

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.