General Information of the Compound
| Compound ID |
CP0055471
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| Compound Name |
(2S,3S)-1-N-(7-tert-butyl-4,5-dihydro-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxamide
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| Structure |
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| Formula |
C21H30N6O2S2
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| Molecular Weight |
462.645
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| Canonical SMILES |
CN(C)C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc1nc2CCc3sc(nc3-c2s1)C(C)(C)C
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| InChI |
InChI=1S/C21H30N6O2S2/c1-21(2,3)18-24-14-13(30-18)7-6-12-16(14)31-19(23-12)25-20(29)27-9-8-11(10-26(4)5)15(27)17(22)28/h11,15H,6-10H2,1-5H3,(H2,22,28)(H,23,25,29)/t11-,15-/m0/s1
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| InChIKey |
HMBDRQWHUAJJFY-NHYWBVRUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Protein ID: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Protein ID: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform