Details of the Drug

General Information of Drug (ID: DM78A6F)

Drug Name

KNI-10113

Synonyms

KNI-10113; CHEMBL506609; BDBM50273728

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)

633.8

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C34H39N3O7S
IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[2-(hydroxymethyl)phenoxy]acetyl]amino]-4-phenylbutanoyl]-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=CC=CC=C3CO)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI: InChI=1S/C34H39N3O7S/c1-34(2)31(32(42)36-29-24-14-8-6-12-22(24)17-26(29)39)37(20-45-34)33(43)30(41)25(16-21-10-4-3-5-11-21)35-28(40)19-44-27-15-9-7-13-23(27)18-38/h3-15,25-26,29-31,38-39,41H,16-20H2,1-2H3,(H,35,40)(H,36,42)/t25-,26+,29-,30-,31+/m0/s1
InChIKey: XBWSFLDHKBAMBA-XPLSERNMSA-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.