General Information of the Compound
| Compound ID |
CP0865025
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| Compound Name |
5-(8-Acetyl-8-azabicyclo[3.2.1]oct-3-en-3-yl)-2-((benzo-[d][1,3]dioxol-5-ylmethyl)amino)-N-(2-phenoxyethyl)nicotinamide
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| Structure |
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| Formula |
C32H34N4O5
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| Molecular Weight |
554.647
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| Canonical SMILES |
CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCO5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
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| InChI |
InChI=1S/C32H34N4O5/c1-21(37)36-19-23-7-9-26(36)15-24(13-23)25-16-28(32(38)33-11-12-39-27-5-3-2-4-6-27)31(35-18-25)34-17-22-8-10-29-30(14-22)41-20-40-29/h2-6,8,10,13-14,16,18,23,26H,7,9,11-12,15,17,19-20H2,1H3,(H,33,38)(H,34,35)/t23-,26+/m0/s1
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| InChIKey |
SNTZWRCJHFRKSG-JYFHCDHNSA-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