General Information of the Compound
| Compound ID |
CP0544478
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| Compound Name |
US8536198, 89
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| Structure |
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| Formula |
C27H32ClN3O4
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| Molecular Weight |
498.023
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| Canonical SMILES |
CC1(C)CN(CC[C@]1(O)c1ccc(Cl)cc1)C(=O)[C@H]1CCC[C@H]1NC(=O)c1cccc(c1)C(N)=O
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| InChI |
InChI=1S/C27H32ClN3O4/c1-26(2)16-31(14-13-27(26,35)19-9-11-20(28)12-10-19)25(34)21-7-4-8-22(21)30-24(33)18-6-3-5-17(15-18)23(29)32/h3,5-6,9-12,15,21-22,35H,4,7-8,13-14,16H2,1-2H3,(H2,29,32)(H,30,33)/t21-,22+,27-/m0/s1
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| InChIKey |
UCHRUAZFWFXKGC-XXAUWVGASA-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