General Information of the Compound
| Compound ID |
CP0499766
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| Compound Name |
tert-butyl 3-[[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
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| Structure |
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| Formula |
C30H39N5O6S
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| Molecular Weight |
597.738
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| Canonical SMILES |
COc1cc2nc(Nc3ccc(cc3)S(C)(=O)=O)nc(NCC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
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| InChI |
InChI=1S/C30H39N5O6S/c1-30(2,3)41-29(36)35-20-9-10-21(35)14-18(13-20)17-31-27-23-15-25(39-4)26(40-5)16-24(23)33-28(34-27)32-19-7-11-22(12-8-19)42(6,37)38/h7-8,11-12,15-16,18,20-21H,9-10,13-14,17H2,1-6H3,(H2,31,32,33,34)
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| InChIKey |
VJJZZGAKCBICGP-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