General Information of the Compound
| Compound ID |
CP0298970
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| Compound Name |
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2-(dimethylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
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| Structure |
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| Formula |
C27H31N9O2
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| Molecular Weight |
513.606
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| Canonical SMILES |
CN(C)CCn1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CC2CCC(C1)O2
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| InChI |
InChI=1S/C27H31N9O2/c1-34(2)12-13-36-26-23(15-29-36)25(35-16-21-9-10-22(17-35)38-21)32-24(33-26)18-5-7-19(8-6-18)30-27(37)31-20-4-3-11-28-14-20/h3-8,11,14-15,21-22H,9-10,12-13,16-17H2,1-2H3,(H2,30,31,37)
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| InChIKey |
NIHHQWZEUOCDGK-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