General Information of the Compound
| Compound ID |
CP0875779
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| Compound Name |
(S)-2-(benzo[d][1,3]dioxol-5-ylmethylamino)-N-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-5-(1-ethyl-1H-pyrazol-4-yl)nicotinamide
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| Structure |
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| Formula |
C28H27N5O5
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| Molecular Weight |
513.554
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| Canonical SMILES |
CCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cn1
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| InChI |
InChI=1S/C28H27N5O5/c1-2-33-15-20(13-32-33)19-10-22(28(34)31-14-21-16-35-23-5-3-4-6-25(23)38-21)27(30-12-19)29-11-18-7-8-24-26(9-18)37-17-36-24/h3-10,12-13,15,21H,2,11,14,16-17H2,1H3,(H,29,30)(H,31,34)/t21-/m0/s1
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| InChIKey |
UZSWJTMMJHUNNT-NRFANRHFSA-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