General Information of the Compound
| Compound ID |
CP0539729
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| Compound Name |
methyl 5-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-2-hydroxybenzoate
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| Structure |
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| Formula |
C27H29NO5
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| Molecular Weight |
447.531
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| Canonical SMILES |
COC(=O)c1cc(NC(=O)\C=C\Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)ccc1O
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| InChI |
InChI=1S/C27H29NO5/c1-32-26(31)23-13-21(4-7-24(23)29)28-25(30)8-9-33-22-5-2-20(3-6-22)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-9,13,17-19,29H,10-12,14-16H2,1H3,(H,28,30)/b9-8+
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| InChIKey |
BZUJMAIYBRUMFM-CMDGGOBGSA-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