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]
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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

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]

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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.