Details of the Drug

General Information of Drug (ID: DMGVBIT)

Drug Name

KNI-10283

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)

660.8

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C36H44N4O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[2,6-dimethyl-4-(methylamino)phenoxy]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=CC(=CC(=C1OCC(=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)NC
InChI: InChI=1S/C36H44N4O6S/c1-21-15-25(37-5)16-22(2)32(21)46-19-29(42)38-27(17-23-11-7-6-8-12-23)31(43)35(45)40-20-47-36(3,4)33(40)34(44)39-30-26-14-10-9-13-24(26)18-28(30)41/h6-16,27-28,30-31,33,37,41,43H,17-20H2,1-5H3,(H,38,42)(H,39,44)/t27-,28+,30-,31-,33+/m0/s1
InChIKey: MFQZSFZGLACSHP-LPOYSWGPSA-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.