General Information of the Compound
| Compound ID |
CP0468211
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| Compound Name |
US8906911, 37
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| Structure |
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| Formula |
C28H35F3N4O3
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| Molecular Weight |
532.607
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| Canonical SMILES |
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(cc1C(F)(F)F)C#N
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| InChI |
InChI=1S/C28H35F3N4O3/c1-37-25-16-38-8-6-23(25)33-19-10-18-3-2-7-27(18,12-19)26(36)35-15-20-11-21(35)14-34(20)24-5-4-17(13-32)9-22(24)28(29,30)31/h4-5,9,18-21,23,25,33H,2-3,6-8,10-12,14-16H2,1H3/t18-,19-,20+,21+,23+,25-,27-/m1/s1
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| InChIKey |
PNMMRCPNUFXAKD-BHDKNMHBSA-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