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
  ChEBI ID: CHEMBL3915860
  TTD ID: D0S4UG
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.