General Information of the Compound
| Compound ID |
CP0551297
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| Compound Name |
1-{1-[3-(3-Isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-3-(4-nitro-phenyl)-urea
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| Structure |
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| Formula |
C28H30N6O5
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| Molecular Weight |
530.585
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| Canonical SMILES |
CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CCC(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C2=O)c1
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| InChI |
InChI=1S/C28H30N6O5/c1-18(2)29-27(36)31-22-8-5-6-19(16-22)17-33-25-9-4-3-7-20(25)10-15-24(26(33)35)32-28(37)30-21-11-13-23(14-12-21)34(38)39/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,29,31,36)(H2,30,32,37)
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| InChIKey |
MPVONAQDMLYDNF-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