General Information of the Compound
| Compound ID |
CP0517618
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| Compound Name |
methyl 3-[3-[4-(1-adamantyl)phenoxy]propanoylamino]benzoate
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| Structure |
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| Formula |
C27H31NO4
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| Molecular Weight |
433.548
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| Canonical SMILES |
COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
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| InChI |
InChI=1S/C27H31NO4/c1-31-26(30)21-3-2-4-23(14-21)28-25(29)9-10-32-24-7-5-22(6-8-24)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-8,14,18-20H,9-13,15-17H2,1H3,(H,28,29)
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| InChIKey |
DCWZGVZXOAEXSK-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