General Information of the Compound
| Compound ID |
CP0850765
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| Compound Name |
2-(benzo[d][1,3]dioxol-5-ylmethylamino)-5-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(((S)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)nicotinamide
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| Structure |
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| Formula |
C29H30N4O6
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| Molecular Weight |
530.581
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| Canonical SMILES |
O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@H]3CC[C@@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2
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| InChI |
InChI=1S/C29H30N4O6/c34-29(32-13-22-16-35-24-3-1-2-4-26(24)39-22)23-10-19(33-14-20-6-7-21(15-33)38-20)12-31-28(23)30-11-18-5-8-25-27(9-18)37-17-36-25/h1-5,8-10,12,20-22H,6-7,11,13-17H2,(H,30,31)(H,32,34)/t20-,21+,22-/m0/s1
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| InChIKey |
BILKSVCFTGINAF-BDTNDASRSA-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