Details of the Drug

General Information of Drug (ID: DMPWY6H)

• Drug Name: KNI-10740
• Synonyms: KNI-10740; CHEMBL1209496; BDBM50323468

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); 717.9
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C39H51N5O6S
  IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[2,6-dimethyl-4-[methyl-[2-(methylamino)ethyl]amino]phenoxy]acetyl]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=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)(C)C)O)C)N(C)CCNC
  InChI: InChI=1S/C39H51N5O6S/c1-24-18-28(43(6)17-16-40-5)19-25(2)35(24)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(3,4)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40,45,47H,16-17,20-23H2,1-6H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
  InChIKey: LDLOTPBPEFKMMQ-SQKWSBCUSA-N
• Cross-matching ID:
  PubChem CID: 49862502
  TTD ID: D00ZMK

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] Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution. Bioorg Med Chem Lett. 2010 Aug 15;20(16):4836-9.