Details of the Drug

General Information of Drug (ID: DMP2E3I)

Drug Name

KNI-10266

Synonyms

KNI-10266; CHEMBL499762; BDBM50273741

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): 1

Molecular Weight (mw)

649.8

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C35H40FN3O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(4-fluoro-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: 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)F
InChI: InChI=1S/C35H40FN3O6S/c1-20-14-24(36)15-21(2)31(20)45-18-28(41)37-26(16-22-10-6-5-7-11-22)30(42)34(44)39-19-46-35(3,4)32(39)33(43)38-29-25-13-9-8-12-23(25)17-27(29)40/h5-15,26-27,29-30,32,40,42H,16-19H2,1-4H3,(H,37,41)(H,38,43)/t26-,27+,29-,30-,32+/m0/s1
InChIKey: CCRMGTSJDCJISE-RIQJEONASA-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.