General Information of the Compound
| Compound ID |
CP0536951
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| Compound Name |
US9481682, 217
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| Structure |
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| Formula |
C28H24ClF4N7O3
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| Molecular Weight |
617.991
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| Canonical SMILES |
COc1cc(cc(F)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F
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| InChI |
InChI=1S/C28H24ClF4N7O3/c1-43-18-9-14(27(42)37-20-10-15(6-7-35-20)28(31,32)33)8-17(30)22(18)23-24-25(34)36-11-19(29)40(24)26(38-23)13-2-3-16-4-5-21(41)39(16)12-13/h6-11,13,16H,2-5,12H2,1H3,(H2,34,36)(H,35,37,42)/t13-,16+/m1/s1
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| InChIKey |
XMZSGEFNTPWSGK-CJNGLKHVSA-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