Details of the Drug

General Information of Drug (ID: DM64NBG)

Drug Name
KNI-10216
Synonyms KNI-10216; CHEMBL509323; BDBM50273726
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) 619.7
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C33H37N3O7S
IUPAC Name
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-(3-hydroxyphenoxy)acetyl]amino]-4-phenylbutanoyl]-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)O)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI
InChI=1S/C33H37N3O7S/c1-33(2)30(31(41)35-28-24-14-7-6-11-21(24)16-26(28)38)36(19-44-33)32(42)29(40)25(15-20-9-4-3-5-10-20)34-27(39)18-43-23-13-8-12-22(37)17-23/h3-14,17,25-26,28-30,37-38,40H,15-16,18-19H2,1-2H3,(H,34,39)(H,35,41)/t25-,26+,28-,29-,30+/m0/s1
InChIKey
KSGNCVYBLWHGKD-DOWNBTJOSA-N
Cross-matching ID
PubChem CID
44588298
ChEBI ID
CHEMBL509323
TTD ID
D0H1ZT
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.