Details of the Drug

General Information of Drug (ID: DMMIDCG)

• Drug Name: KNI-10316
• Synonyms: KNI-10316; CHEMBL411609; BDBM50209558

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); 734.9
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C38H46N4O7S2
  IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoyl]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)CC3=CC(=CC=C3)OC)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
  InChI: InChI=1S/C38H46N4O7S2/c1-38(2)34(36(47)41-32-27-16-9-8-14-25(27)20-30(32)43)42(22-51-38)37(48)33(45)28(18-23-11-6-5-7-12-23)40-35(46)29(21-50-4)39-31(44)19-24-13-10-15-26(17-24)49-3/h5-17,28-30,32-34,43,45H,18-22H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)/t28-,29-,30+,32-,33-,34+/m0/s1
  InChIKey: CLMDKZSFODILEW-DYCNJNKSSA-N
• Cross-matching ID:
  PubChem CID: 44425679
  TTD ID: D0UX4C

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.