Details of the Drug

General Information of Drug (ID: DMNBUS4)

Drug Name

KNI-10152

Synonyms

KNI-10152; CHEMBL509473; BDBM50273740

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): 3

Molecular Weight (mw)

687.9

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C39H49N3O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[2,6-di(propan-2-yl)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: CC(C)C1=C(C(=CC=C1)C(C)C)OCC(=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/C39H49N3O6S/c1-23(2)27-17-12-18-28(24(3)4)35(27)48-21-32(44)40-30(19-25-13-8-7-9-14-25)34(45)38(47)42-22-49-39(5,6)36(42)37(46)41-33-29-16-11-10-15-26(29)20-31(33)43/h7-18,23-24,30-31,33-34,36,43,45H,19-22H2,1-6H3,(H,40,44)(H,41,46)/t30-,31+,33-,34-,36+/m0/s1
InChIKey: QPUVMQNOWWLTBU-SQKWSBCUSA-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.