General Information of Drug (ID: DMDM5BL)

Drug Name
KNI-10342
Synonyms KNI-10342; CHEMBL230510; BDBM50209554
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 720.9
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C37H44N4O7S2
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-hydroxyphenyl)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)O)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI
InChI=1S/C37H44N4O7S2/c1-37(2)33(35(47)40-31-26-15-8-7-13-24(26)19-29(31)43)41(21-50-37)36(48)32(45)27(17-22-10-5-4-6-11-22)39-34(46)28(20-49-3)38-30(44)18-23-12-9-14-25(42)16-23/h4-16,27-29,31-33,42-43,45H,17-21H2,1-3H3,(H,38,44)(H,39,46)(H,40,47)/t27-,28-,29+,31-,32-,33+/m0/s1
InChIKey
RBPFZWDTXSAZMR-ACUZRORGSA-N
Cross-matching ID
PubChem CID
44425672
TTD ID
D05HFQ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.