General Information of the Compound
| Compound ID |
CP0436672
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| Compound Name |
3-{4-[9-tert-Butyl-2,4-dioxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[5.5]undec-1-ylmethyl]-benzoylamino}-propionic acid
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| Structure |
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| Formula |
C31H36F3N3O6
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| Molecular Weight |
603.638
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| Canonical SMILES |
CC(C)(C)C1CCC2(CC1)CC(=O)N(C(=O)N2Cc1ccc(cc1)C(=O)NCCC(O)=O)c1ccc(OC(F)(F)F)cc1
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| InChI |
InChI=1S/C31H36F3N3O6/c1-29(2,3)22-12-15-30(16-13-22)18-25(38)37(23-8-10-24(11-9-23)43-31(32,33)34)28(42)36(30)19-20-4-6-21(7-5-20)27(41)35-17-14-26(39)40/h4-11,22H,12-19H2,1-3H3,(H,35,41)(H,39,40)
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| InChIKey |
SZVNRFIDUGNUEK-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