Details of the Drug

General Information of Drug (ID: DMM2A5Q)

Drug Name
KNI-10758
Synonyms KNI-10758; CHEMBL1209500; BDBM50323473
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) 746
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C41H55N5O6S
IUPAC Name
(4R)-3-[(2S,3S)-3-[[2-[4-[ethyl-[2-(ethylamino)ethyl]amino]-2,6-dimethylphenoxy]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
CCNCCN(CC)C1=CC(=C(C(=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)(C)C)O)C
InChI
InChI=1S/C41H55N5O6S/c1-7-42-18-19-45(8-2)30-20-26(3)37(27(4)21-30)52-24-34(48)43-32(22-28-14-10-9-11-15-28)36(49)40(51)46-25-53-41(5,6)38(46)39(50)44-35-31-17-13-12-16-29(31)23-33(35)47/h9-17,20-21,32-33,35-36,38,42,47,49H,7-8,18-19,22-25H2,1-6H3,(H,43,48)(H,44,50)/t32-,33+,35-,36-,38+/m0/s1
InChIKey
TYAUZZDMTCDBHN-CTRNRRKFSA-N
Cross-matching ID
PubChem CID
49862507
ChEBI ID
CHEMBL1209500
TTD ID
D03TFP
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 Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution. Bioorg Med Chem Lett. 2010 Aug 15;20(16):4836-9.