Details of the Drug

General Information of Drug (ID: DMT4YFR)

Drug Name

PS-662477

Synonyms

CHEMBL74562; PS-662477; BDBM50071550

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)

541.7

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C30H43N3O6
IUPAC Name: N-[(2S,3S)-1-[[5-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
Canonical SMILES: CCCCNC(=O)CC(C(CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C2=C(C=C(C=C2)OC)OC)O
InChI: InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
InChIKey: BLKHGZANZRGYRY-WUCHSTEBSA-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.