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
• #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
  TTD ID: D03TFP

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.