Details of the Drug

General Information of Drug (ID: DMCZOX9)

Drug Name

KNI-10079

Synonyms

KNI-10079; CHEMBL509164; BDBM50273719

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)

617.8

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C34H39N3O6S
IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]-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
InChI: InChI=1S/C34H39N3O6S/c1-21-11-7-10-16-27(21)43-19-28(39)35-25(17-22-12-5-4-6-13-22)30(40)33(42)37-20-44-34(2,3)31(37)32(41)36-29-24-15-9-8-14-23(24)18-26(29)38/h4-16,25-26,29-31,38,40H,17-20H2,1-3H3,(H,35,39)(H,36,41)/t25-,26+,29-,30-,31+/m0/s1
InChIKey: LXIUKNRDJTWBGH-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.