Details of the Drug

General Information of Drug (ID: DMEN2L3)

Drug Name

KNI-10526

Synonyms

KNI-10526; CHEMBL444759; BDBM50273750

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)

737.9

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C41H47N5O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[2,6-dimethyl-4-(pyridin-3-ylmethylamino)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: 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)NCC6=CN=CC=C6
InChI: InChI=1S/C41H47N5O6S/c1-25-17-30(43-22-28-13-10-16-42-21-28)18-26(2)37(25)52-23-34(48)44-32(19-27-11-6-5-7-12-27)36(49)40(51)46-24-53-41(3,4)38(46)39(50)45-35-31-15-9-8-14-29(31)20-33(35)47/h5-18,21,32-33,35-36,38,43,47,49H,19-20,22-24H2,1-4H3,(H,44,48)(H,45,50)/t32-,33+,35-,36-,38+/m0/s1
InChIKey: HBTCIJNHNMLBFP-CTRNRRKFSA-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.