General Information of the Compound
| Compound ID |
CP0497401
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| Compound Name |
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide
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| Structure |
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| Formula |
C33H35N7O3
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| Molecular Weight |
577.689
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| Canonical SMILES |
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1nc(Nc2ccc(cc2)C(=O)NCCO)c2ncn(C)c2n1
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| InChI |
InChI=1S/C33H35N7O3/c1-20-25(7-6-8-26(20)37-32(43)22-9-13-23(14-10-22)33(2,3)4)28-38-29(27-30(39-28)40(5)19-35-27)36-24-15-11-21(12-16-24)31(42)34-17-18-41/h6-16,19,41H,17-18H2,1-5H3,(H,34,42)(H,37,43)(H,36,38,39)
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| InChIKey |
UAYYFDVPDSSTRT-UHFFFAOYSA-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