General Information of the Compound
| Compound ID |
CP0142521
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| Compound Name |
(1R,8S,10S)-9-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
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| Structure |
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| Formula |
C31H31Cl2NO2
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| Molecular Weight |
520.5
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| Canonical SMILES |
CC(=C)C[C@H]1[C@H]2c3c(cccc3-c3ccc(Cl)c(Cl)c3)[C@H](CC2(C)C)N1Cc1ccc2OCOc2c1
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| InChI |
InChI=1S/C31H31Cl2NO2/c1-18(2)12-25-30-29-21(20-9-10-23(32)24(33)14-20)6-5-7-22(29)26(15-31(30,3)4)34(25)16-19-8-11-27-28(13-19)36-17-35-27/h5-11,13-14,25-26,30H,1,12,15-17H2,2-4H3/t25-,26-,30-/m0/s1
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| InChIKey |
IJCLLFSQOMIXGM-JCGRVDTESA-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