Details of the Drug

General Information of Drug (ID: DM8SIRL)

• Drug Name: KNI-10368
• Synonyms: KNI-10368; CHEMBL410591; BDBM50209560

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); 719.9
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C37H45N5O6S2
  IUPAC Name: (4R)-3-[(2S,3S)-3-[[(2R)-2-[[2-(3-aminophenyl)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)CC3=CC(=CC=C3)N)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
  InChI: InChI=1S/C37H45N5O6S2/c1-37(2)33(35(47)41-31-26-15-8-7-13-24(26)19-29(31)43)42(21-50-37)36(48)32(45)27(17-22-10-5-4-6-11-22)40-34(46)28(20-49-3)39-30(44)18-23-12-9-14-25(38)16-23/h4-16,27-29,31-33,43,45H,17-21,38H2,1-3H3,(H,39,44)(H,40,46)(H,41,47)/t27-,28-,29+,31-,32-,33+/m0/s1
  InChIKey: OSOTUWUUAVSXOF-ACUZRORGSA-N
• Cross-matching ID:
  PubChem CID: 44425667
  TTD ID: D0M9UG

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.