Details of the Drug

General Information of Drug (ID: DMMZ6AO)

• Drug Name: KNI-10061
• Synonyms: KNI-10061; CHEMBL266020; BDBM50209557

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 812
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C43H49N5O7S2
  IUPAC Name: (4R)-3-[(2S,3S)-3-[[(2R)-2-[[2-(3-anilinophenoxy)acetyl]amino]-3-methylsulfanylpropanoyl]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: CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC(=C3)NC4=CC=CC=C4)O)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)C
  InChI: InChI=1S/C43H49N5O7S2/c1-43(2)39(41(53)47-37-32-20-11-10-15-28(32)22-35(37)49)48(26-57-43)42(54)38(51)33(21-27-13-6-4-7-14-27)46-40(52)34(25-56-3)45-36(50)24-55-31-19-12-18-30(23-31)44-29-16-8-5-9-17-29/h4-20,23,33-35,37-39,44,49,51H,21-22,24-26H2,1-3H3,(H,45,50)(H,46,52)(H,47,53)/t33-,34-,35+,37-,38-,39+/m0/s1
  InChIKey: KAHOVIZPKWWDDX-GCELDIMASA-N
• Cross-matching ID:
  PubChem CID: 44425655
  TTD ID: D09DNT

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] Additional interaction of allophenylnorstatine-containing tripeptidomimetics with malarial aspartic protease plasmepsin II. Bioorg Med Chem Lett. 2007 Jun 1;17(11):3048-52.