Details of the Drug

General Information of Drug (ID: DMZXI6U)

Drug Name

KNI-10260

Synonyms

KNI-10260; CHEMBL503590; BDBM50273739

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)

663.8

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C35H41N3O8S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethoxyphenoxy)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: CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=C(C=CC=C3OC)OC)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI: InChI=1S/C35H41N3O8S/c1-35(2)32(33(42)37-29-23-14-9-8-13-22(23)18-25(29)39)38(20-47-35)34(43)30(41)24(17-21-11-6-5-7-12-21)36-28(40)19-46-31-26(44-3)15-10-16-27(31)45-4/h5-16,24-25,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t24-,25+,29-,30-,32+/m0/s1
InChIKey: UXPUZKDVSUQPJT-GBHWDNFXSA-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.