Details of the Drug

General Information of Drug (ID: DMYSDN4)

• Drug Name: KNI-10062
• Synonyms: KNI-10062; CHEMBL411155; BDBM50209566

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); 758.9
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C39H42N4O8S2
  IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[(4-oxochromene-2-carbonyl)amino]propanoyl]amino]-4-phenylbutanoyl]-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)C3=CC(=O)C4=CC=CC=C4O3)O)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)C
  InChI: InChI=1S/C39H42N4O8S2/c1-39(2)34(37(49)42-32-24-14-8-7-13-23(24)18-29(32)45)43(21-53-39)38(50)33(46)26(17-22-11-5-4-6-12-22)40-35(47)27(20-52-3)41-36(48)31-19-28(44)25-15-9-10-16-30(25)51-31/h4-16,19,26-27,29,32-34,45-46H,17-18,20-21H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)/t26-,27-,29+,32-,33-,34+/m0/s1
  InChIKey: KMPZTBYBVXRNNV-CJFFKWHBSA-N
• Cross-matching ID:
  PubChem CID: 44425657
  TTD ID: D0X2CX

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.