General Information of the Compound
| Compound ID |
CP0131285
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| Compound Name |
US8901140, 2
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| Structure |
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| Formula |
C31H29ClN6O3
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| Molecular Weight |
569.065
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| Canonical SMILES |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@@H]1CCCN1
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| InChI |
InChI=1S/C31H29ClN6O3/c1-2-40-29-16-26-24(15-27(29)38-30(39)11-9-21-7-5-13-34-21)31(20(17-33)18-36-26)37-22-8-10-28(25(32)14-22)41-19-23-6-3-4-12-35-23/h3-4,6,8-12,14-16,18,21,34H,2,5,7,13,19H2,1H3,(H,36,37)(H,38,39)/b11-9+/t21-/m0/s1
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| InChIKey |
BXYUWIKGVQXGEA-ZUURVNMSSA-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