General Information of the Compound
| Compound ID |
CP0578821
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| Compound Name |
methyl (E)-3-[3-[[4-[4-(azetidin-1-yl)phenyl]-1-bicyclo[2.2.2]octanyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
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| Structure |
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| Formula |
C35H44N2O3
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| Molecular Weight |
540.748
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| Canonical SMILES |
COC(=O)\C=C\c1cccc(c1)N(CC12CCC(CC1)(CC2)c1ccc(cc1)N1CCC1)C(=O)C1CCCCC1
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| InChI |
InChI=1S/C35H44N2O3/c1-40-32(38)16-11-27-7-5-10-31(25-27)37(33(39)28-8-3-2-4-9-28)26-34-17-20-35(21-18-34,22-19-34)29-12-14-30(15-13-29)36-23-6-24-36/h5,7,10-16,25,28H,2-4,6,8-9,17-24,26H2,1H3/b16-11+
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| InChIKey |
ITGXBYHEMGZUGW-LFIBNONCSA-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