General Information of the Compound
| Compound ID |
CP0500394
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| Compound Name |
2-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-6,7-dimethoxy-N-(4-methylsulfonylphenyl)quinazolin-4-amine
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| Structure |
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| Formula |
C31H35N5O4S
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| Molecular Weight |
573.719
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| Canonical SMILES |
COc1cc2nc(nc(Nc3ccc(cc3)S(C)(=O)=O)c2cc1OC)N1CCC2CCC(C1)N2Cc1ccccc1
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| InChI |
InChI=1S/C31H35N5O4S/c1-39-28-17-26-27(18-29(28)40-2)33-31(34-30(26)32-22-9-13-25(14-10-22)41(3,37)38)35-16-15-23-11-12-24(20-35)36(23)19-21-7-5-4-6-8-21/h4-10,13-14,17-18,23-24H,11-12,15-16,19-20H2,1-3H3,(H,32,33,34)
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| InChIKey |
MEJZLMLSAGYUBR-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