Details of the Drug

General Information of Drug (ID: DMDBERC)

Drug Name
KNI-10125
Synonyms KNI-10125; CHEMBL448631; BDBM50273730
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): 2 Molecular Weight (mw) 633.8
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H39N3O7S
IUPAC Name
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)phenoxy]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=C(C=C3)CO)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI
InChI=1S/C34H39N3O7S/c1-34(2)31(32(42)36-29-25-11-7-6-10-23(25)17-27(29)39)37(20-45-34)33(43)30(41)26(16-21-8-4-3-5-9-21)35-28(40)19-44-24-14-12-22(18-38)13-15-24/h3-15,26-27,29-31,38-39,41H,16-20H2,1-2H3,(H,35,40)(H,36,42)/t26-,27+,29-,30-,31+/m0/s1
InChIKey
RJJNWINGYKEUKL-VFCPCCRCSA-N
Cross-matching ID
PubChem CID
44588302
ChEBI ID
CHEMBL448631
TTD ID
D09XFQ
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.