General Information of the Compound
| Compound ID |
CP0417534
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| Compound Name |
2-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dimethoxyquinazolin-4-amine
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| Structure |
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| Formula |
C31H34FN5O4S
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| Molecular Weight |
591.709
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| Canonical SMILES |
COc1cc2nc(nc(Nc3ccc(cc3F)S(C)(=O)=O)c2cc1OC)N1CCC2CCC(C1)N2Cc1ccccc1
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| InChI |
InChI=1S/C31H34FN5O4S/c1-40-28-16-24-27(17-29(28)41-2)34-31(35-30(24)33-26-12-11-23(15-25(26)32)42(3,38)39)36-14-13-21-9-10-22(19-36)37(21)18-20-7-5-4-6-8-20/h4-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-3H3,(H,33,34,35)
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| InChIKey |
APOZVOAEAUGHRO-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