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
CAS Number
147384-69-8
TTD ID
D0Q9EB

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.