Details of the Drug

General Information of Drug (ID: DMQUG0K)

• Drug Name: PS-154636-1
• Synonyms: PS-154636-2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 561.7
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C32H39N3O6
  IUPAC Name: N-[(1S)-2-[[5-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxo-1-phenylethyl]-2,4-dimethoxybenzamide
  Canonical SMILES: CCCCNC(=O)CC(C(CC1=CC=CC=C1)NC(=O)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C=C(C=C3)OC)OC)O
  InChI: InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
  InChIKey: SXBWRHFAOQVOPG-VSBJFVJKSA-N
• Cross-matching ID:
  PubChem CID: 44314268
  TTD ID: D0JI2X

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Plasmepsin 2 (Malaria PLA2)	TTXMNHO	PLM2_PLAFA	Inhibitor	[1]

References

• [1] Identification of potent inhibitors of Plasmodium falciparum plasmepsin II from an encoded statine combinatorial library. Bioorg Med Chem Lett. 1998 Sep 8;8(17):2315-20.