General Information of Drug (ID: DMT5FIP)

Drug Name
KNI-10760
Synonyms KNI-10760; CHEMBL1209498; BDBM50323471
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): 3 Molecular Weight (mw) 746
Logarithm of the Partition Coefficient (xlogp) 5.1
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-[2-(diethylamino)ethylamino]-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
CCN(CC)CCNC1=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/c1-7-45(8-2)19-18-42-30-20-26(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
MOXFYRJTMGBJQV-CTRNRRKFSA-N
Cross-matching ID
PubChem CID
49862505
TTD ID
D0Z3GC

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.