Details of the Drug

General Information of Drug (ID: DMLWOFY)

Drug Name

KNI-10539

Synonyms

KNI-10539; CHEMBL502445; BDBM50273747

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): 3

Molecular Weight (mw)

702.9

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C39H50N4O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[4-(butylamino)-2,6-dimethylphenoxy]acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Canonical SMILES: CCCCNC1=CC(=C(C(=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)(C)C)O)C
InChI: InChI=1S/C39H50N4O6S/c1-6-7-17-40-28-18-24(2)35(25(3)19-28)49-22-32(45)41-30(20-26-13-9-8-10-14-26)34(46)38(48)43-23-50-39(4,5)36(43)37(47)42-33-29-16-12-11-15-27(29)21-31(33)44/h8-16,18-19,30-31,33-34,36,40,44,46H,6-7,17,20-23H2,1-5H3,(H,41,45)(H,42,47)/t30-,31+,33-,34-,36+/m0/s1
InChIKey: YFOGAJAJKAWILS-SQKWSBCUSA-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	Antimalarial activity enhancement in hydroxymethylcarbonyl (HMC) isostere-based dipeptidomimetics targeting malarial aspartic protease plasmepsin. Bioorg Med Chem. 2008 Dec 1;16(23):10049-60.