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]
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
PubChem CID
44588304
ChEBI ID
CHEMBL442632
TTD ID
D0O0EA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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.