General Information of the Compound
| Compound ID |
CP0499639
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| Compound Name |
ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
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| Structure |
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| Formula |
C28H31NO4
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| Molecular Weight |
445.559
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| Canonical SMILES |
CCOC(=O)c1cccc(NC(=O)\C=C\Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
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| InChI |
InChI=1S/C28H31NO4/c1-2-32-27(31)22-4-3-5-24(15-22)29-26(30)10-11-33-25-8-6-23(7-9-25)28-16-19-12-20(17-28)14-21(13-19)18-28/h3-11,15,19-21H,2,12-14,16-18H2,1H3,(H,29,30)/b11-10+
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| InChIKey |
VKUVWTHIVUSKAU-ZHACJKMWSA-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