Details of the Drug

General Information of Drug (ID: DMQVI5U)

Drug Name
PS-222036
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 552.7
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C32H48N4O4
IUPAC Name
N-[1-[[3-hydroxy-6-methyl-1-oxo-1-(3-phenylpropylamino)heptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-(methylaminomethyl)benzamide
Canonical SMILES
CCC(C)C(C(=O)NC(CC(C)C)C(CC(=O)NCCCC1=CC=CC=C1)O)NC(=O)C2=CC=C(C=C2)CNC
InChI
InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39)
InChIKey
POMPAVNXKGHLHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44327926
ChEBI ID
CHEMBL94646
TTD ID
D08SCG
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 2 (Malaria PLA2) TTXMNHO PLM2_PLAFA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.