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
TTD ID
D09XFQ

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.