Details of the Drug

General Information of Drug (ID: DM3F7SD)

• Drug Name: PS-777621
• Synonyms: PS-777621; CHEMBL318055; BDBM50146527; (S)-3-(S)-Hydroxy-6-methyl-4-{(S)-3-methyl-2-[2-(naphthalen-2-yloxy)-acetylamino]-pentanoylamino}-heptanoic acid butylamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 527.7
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C30H45N3O5
  IUPAC Name: (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]pentanoyl]amino]heptanamide
  Canonical SMILES: CCCCNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)COC1=CC2=CC=CC=C2C=C1)O
  InChI: InChI=1S/C30H45N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
  InChIKey: ZOZZWZVOMAKBJD-BGRUSPQTSA-N
• Cross-matching ID:
  PubChem CID: 44330683
  TTD ID: D0ZU3S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Plasmepsin 1 (Malaria PLA1)	TTH9VL3	PLM1_PLAFA	Inhibitor	[1]
Plasmodium Plasmepsin 2 (Malaria PLA2)	TTXMNHO	PLM2_PLAFA	Inhibitor	[1]

References

• [1] High antiplasmodial activity of novel plasmepsins I and II inhibitors. J Med Chem. 2006 Dec 14;49(25):7440-9.