General Information of the Compound
| Compound ID |
CP0568284
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| Compound Name |
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
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| Structure |
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| Formula |
C36H46N2O3
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| Molecular Weight |
554.775
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| Canonical SMILES |
COC(=O)\C=C\c1cccc(c1)N(CC12CCC(CC1)(CC2)c1ccc(cc1)N1CCCC1)C(=O)C1CCCCC1
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| InChI |
InChI=1S/C36H46N2O3/c1-41-33(39)17-12-28-8-7-11-32(26-28)38(34(40)29-9-3-2-4-10-29)27-35-18-21-36(22-19-35,23-20-35)30-13-15-31(16-14-30)37-24-5-6-25-37/h7-8,11-17,26,29H,2-6,9-10,18-25,27H2,1H3/b17-12+
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| InChIKey |
CLSNSTQTEFIYRX-SFQUDFHCSA-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