General Information of the Compound
| Compound ID |
CP0008415
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| Compound Name |
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-indol-2-one
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| Structure |
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| Formula |
C25H27FN8O
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| Molecular Weight |
474.544
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| Canonical SMILES |
CCn1c(nc2c(ncnc12)-c1ccc2NC(=O)[C@@](C)(NCC(C)(C)F)c2c1)-c1cnc(C)nc1
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| InChI |
InChI=1S/C25H27FN8O/c1-6-34-21(16-10-27-14(2)28-11-16)33-20-19(29-13-30-22(20)34)15-7-8-18-17(9-15)25(5,23(35)32-18)31-12-24(3,4)26/h7-11,13,31H,6,12H2,1-5H3,(H,32,35)/t25-/m0/s1
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| InChIKey |
DPKSVQWHCIYPDP-VWLOTQADSA-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