Details of the Drug

General Information of Drug (ID: DM05DOF)

Drug Name

PS-725074

Synonyms

CHEMBL427946; PS-725074; BDBM50071551

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

527.7

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H41N3O6
IUPAC Name: N-[(2S)-1-[[5-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethoxybenzamide
Canonical SMILES: CCCCNC(=O)CC(C(CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)C2=C(C=C(C=C2)OC)OC)O
InChI: InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
InChIKey: FRRUPPDKKTVORB-CXTIUDGFSA-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.