Details of the Drug

General Information of Drug (ID: DM105NU)

• Drug Name: KNI-727
• Synonyms: KNI-727; KNI 727; 189357-33-3; JE-1482; N-(3-((4R)-4-(N-(tert-Butyl)carbamoyl)-5,5-dimethyl(1,3-thiazolidin-3-yl))(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl)-2-(2,6-dimethylphenoxy)acetamide; Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-[(2S,3S)-3-[[(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4R)-; N-(3-{(4R)-4-[N-(tert-Butyl)carbamoyl]-5,5-dimethyl(1,3-thiazolidin-3-yl)}(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl)-2-(2,6-dimethylphenoxy)acetamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 555.7
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C30H41N3O5S
  IUPAC Name: (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
  Canonical SMILES: CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
  InChI: InChI=1S/C30H41N3O5S/c1-19-12-11-13-20(2)25(19)38-17-23(34)31-22(16-21-14-9-8-10-15-21)24(35)28(37)33-18-39-30(6,7)26(33)27(36)32-29(3,4)5/h8-15,22,24,26,35H,16-18H2,1-7H3,(H,31,34)(H,32,36)/t22-,24-,26+/m0/s1
  InChIKey: CSWRAOHDICNMPU-LLZJGCNPSA-N
• Cross-matching ID:
  PubChem CID: 451416
  CAS Number: 189357-33-3
  TTD ID: D0O1JH

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] Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II, an antimalarial target. Biochemistry. 2002 Feb 19;41(7):2273-80.