Details of the Drug

General Information of Drug (ID: DMAF1W3)

• Drug Name: KNI-10759
• Synonyms: KNI-10759; CHEMBL1209501; BDBM50323474

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 774
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C43H59N5O6S
  IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[4-[2-(diethylamino)ethyl-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)CCN(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/C43H59N5O6S/c1-8-46(9-2)20-21-47(10-3)32-22-28(4)39(29(5)23-32)54-26-36(50)44-34(24-30-16-12-11-13-17-30)38(51)42(53)48-27-55-43(6,7)40(48)41(52)45-37-33-19-15-14-18-31(33)25-35(37)49/h11-19,22-23,34-35,37-38,40,49,51H,8-10,20-21,24-27H2,1-7H3,(H,44,50)(H,45,52)/t34-,35+,37-,38-,40+/m0/s1
  InChIKey: FEJYRCRZYXAOJX-MQKWNYJDSA-N
• Cross-matching ID:
  PubChem CID: 49862508
  TTD ID: D0M4JP

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]

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.