General Information of the Compound
| Compound ID |
CP0947472
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| Compound Name |
Exo-tert-butyl 3-((6-(4-(methylsulfonyl)phenylamino)-5-nitropyrimidin-4-ylamino)methyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
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| Formula |
C24H32N6O6S
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| Molecular Weight |
532.623
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| Canonical SMILES |
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](CNc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2
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| InChI |
InChI=1S/C24H32N6O6S/c1-24(2,3)36-23(31)29-17-7-8-18(29)12-15(11-17)13-25-21-20(30(32)33)22(27-14-26-21)28-16-5-9-19(10-6-16)37(4,34)35/h5-6,9-10,14-15,17-18H,7-8,11-13H2,1-4H3,(H2,25,26,27,28)/t15-,17+,18-
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| InChIKey |
PLILOTGLZKBWAX-VBUUOAMHSA-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