Details of the Drug

General Information of Drug (ID: DMYN2U4)

Drug Name

KNI-10087

Synonyms

KNI-10087; CHEMBL442632; BDBM50273732

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)

618.7

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H38N4O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(3-aminophenoxy)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([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=CC(=C3)N)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI: InChI=1S/C33H38N4O6S/c1-33(2)30(31(41)36-28-24-14-7-6-11-21(24)16-26(28)38)37(19-44-33)32(42)29(40)25(15-20-9-4-3-5-10-20)35-27(39)18-43-23-13-8-12-22(34)17-23/h3-14,17,25-26,28-30,38,40H,15-16,18-19,34H2,1-2H3,(H,35,39)(H,36,41)/t25-,26+,28-,29-,30+/m0/s1
InChIKey: LQEMUNLLUUKMPD-DOWNBTJOSA-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.