Details of the Drug

General Information of Drug (ID: DMAR35H)

Drug Name

KNI-10282

Synonyms

KNI-10282; CHEMBL504596; BDBM50273745

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)

674.9

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C37H46N4O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[4-(dimethylamino)-2,6-dimethylphenoxy]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)N(C)C
InChI: InChI=1S/C37H46N4O6S/c1-22-16-26(40(5)6)17-23(2)33(22)47-20-30(43)38-28(18-24-12-8-7-9-13-24)32(44)36(46)41-21-48-37(3,4)34(41)35(45)39-31-27-15-11-10-14-25(27)19-29(31)42/h7-17,28-29,31-32,34,42,44H,18-21H2,1-6H3,(H,38,43)(H,39,45)/t28-,29+,31-,32-,34+/m0/s1
InChIKey: MHHYVTRSEKCASG-ZYOXRPPDSA-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.