General Information of the Compound
| Compound ID |
CP0405527
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| Compound Name |
1-Benzo[1,3]dioxol-5-yl-3-{1-[3-(3-isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-urea
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| Structure |
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| Formula |
C29H31N5O5
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| Molecular Weight |
529.597
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| Canonical SMILES |
CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CCC(NC(=O)Nc3ccc4OCOc4c3)C2=O)c1
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| InChI |
InChI=1S/C29H31N5O5/c1-18(2)30-28(36)31-21-8-5-6-19(14-21)16-34-24-9-4-3-7-20(24)10-12-23(27(34)35)33-29(37)32-22-11-13-25-26(15-22)39-17-38-25/h3-9,11,13-15,18,23H,10,12,16-17H2,1-2H3,(H2,30,31,36)(H2,32,33,37)
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| InChIKey |
LQYXGNMVVJSKSB-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