Details of the Drug

General Information of Drug (ID: DMS61DB)

Drug Name
KNI-227
Synonyms
Kynostatin 227; Kni-227; Kynostatin-227; 147384-69-8; CHEMBL231622; KYNOSTATIN; Qoa-Mta-Apns-Thz-NH-tBu; AC1L22EK; AC1Q5L2G; BDBM719; SCHEMBL2772022; DTXSID30163692; N-(1,1-Dimethylethyl)-3-[2-hydroxy-3-[[2-[[(5-isoquinolinyloxy)acetyl]amino]-3-methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl]-4-thiazolidinecarboxamide,[4R-[3[2S*,3S*(R*)],4R*]]; (4R)-N-tert-Butyl-3-[(2S,3S)-2-hydroxy-3-[S-methyl-N-(5-isoquinolinyloxyacetyl)-L-cysteinylamino]-4-phenylbutyryl]-5,5-dimethylthiazolidine-4alpha-carboxamide
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) 695.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C35H45N5O6S2
IUPAC Name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)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)COC3=CC=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1
InChIKey
AHWCYDXQIXZVRK-RPQLRNILSA-N
Cross-matching ID
PubChem CID
65012
ChEBI ID
CHEMBL231622
CAS Number
147384-69-8
TTD ID
D0Q9EB
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.