General Information of the Compound
| Compound ID |
CP0048790
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| Compound Name |
(1R,8S,10S)-3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
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| Structure |
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| Formula |
C23H25BrFNO2S
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| Molecular Weight |
478.427
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| Canonical SMILES |
CC(=C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C23H25BrFNO2S/c1-14(2)12-19-22-21-17(6-5-7-18(21)24)20(13-23(22,3)4)26(19)29(27,28)16-10-8-15(25)9-11-16/h5-11,19-20,22H,1,12-13H2,2-4H3/t19-,20-,22-/m0/s1
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| InChIKey |
GZMCRXQGKJRDGQ-ONTIZHBOSA-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
Protein ID: PT05354, Cytochrome b-245 heavy chain
Protein ID: PT06100, NADPH oxidase 1
Protein ID: PT06215, NADPH oxidase 5