General Information of Drug (ID: DMZFVHT)

Drug Name
KNI-10256
Synonyms KNI-10256; CHEMBL500010; BDBM50273736
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) 648.7
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C33H36N4O8S
IUPAC Name
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[2-(4-nitrophenoxy)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)[N+](=O)[O-])O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI
InChI=1S/C33H36N4O8S/c1-33(2)30(31(41)35-28-24-11-7-6-10-21(24)17-26(28)38)36(19-46-33)32(42)29(40)25(16-20-8-4-3-5-9-20)34-27(39)18-45-23-14-12-22(13-15-23)37(43)44/h3-15,25-26,28-30,38,40H,16-19H2,1-2H3,(H,34,39)(H,35,41)/t25-,26+,28-,29-,30+/m0/s1
InChIKey
PABVKNPJQYYVNK-DOWNBTJOSA-N
Cross-matching ID
PubChem CID
44588308
TTD ID
D0O8JQ

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.