Details of the Drug

General Information of Drug (ID: DMP87U4)

Drug Name

KNI-10541

Synonyms

KNI-10541; CHEMBL507484; BDBM50273748

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)

716.9

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C40H52N4O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[2,6-dimethyl-4-(pentylamino)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: CCCCCNC1=CC(=C(C(=C1)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)C
InChI: InChI=1S/C40H52N4O6S/c1-6-7-13-18-41-29-19-25(2)36(26(3)20-29)50-23-33(46)42-31(21-27-14-9-8-10-15-27)35(47)39(49)44-24-51-40(4,5)37(44)38(48)43-34-30-17-12-11-16-28(30)22-32(34)45/h8-12,14-17,19-20,31-32,34-35,37,41,45,47H,6-7,13,18,21-24H2,1-5H3,(H,42,46)(H,43,48)/t31-,32+,34-,35-,37+/m0/s1
InChIKey: MLHPSGOBOHSFGF-IVJJLKHCSA-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.