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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL411609
TTD ID
D0UX4C
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.