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
• 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
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.