General Information of the Compound
| Compound ID |
CP0516780
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| Compound Name |
US8906911, 48
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| Structure |
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| Formula |
C33H37F3N4O
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| Molecular Weight |
562.68
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| Canonical SMILES |
FC(F)(F)c1ccc(C#N)c(c1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]12CCC[C@@H]1C[C@H](C2)N1CCC(CC1)c1ccccc1
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| InChI |
InChI=1S/C33H37F3N4O/c34-33(35,36)26-9-8-24(19-37)30(16-26)39-20-29-17-28(39)21-40(29)31(41)32-12-4-7-25(32)15-27(18-32)38-13-10-23(11-14-38)22-5-2-1-3-6-22/h1-3,5-6,8-9,16,23,25,27-29H,4,7,10-15,17-18,20-21H2/t25-,27-,28+,29+,32-/m1/s1
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| InChIKey |
NPHOVOIBSSEVRR-XDNGOLROSA-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