Details of the Drug

General Information of Drug (ID: DMJIQG2)

Drug Name

KNI-10094

Synonyms

KNI-10094; CHEMBL453959; BDBM50273724

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)

3.6

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

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-(4-methoxyphenoxy)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=C(C=C3)OC)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI: InChI=1S/C34H39N3O7S/c1-34(2)31(32(41)36-29-25-12-8-7-11-22(25)18-27(29)38)37(20-45-34)33(42)30(40)26(17-21-9-5-4-6-10-21)35-28(39)19-44-24-15-13-23(43-3)14-16-24/h4-16,26-27,29-31,38,40H,17-20H2,1-3H3,(H,35,39)(H,36,41)/t26-,27+,29-,30-,31+/m0/s1
InChIKey: QGAHVOMMQMAYSQ-VFCPCCRCSA-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.