General Information of the Compound
| Compound ID |
CP0048792
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| Compound Name |
(1R,8S,10S)-3-bromo-9-(1H-indol-3-ylmethyl)-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 |
C26H29BrN2
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| Molecular Weight |
449.436
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| Canonical SMILES |
CC(=C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C26H29BrN2/c1-16(2)12-22-25-24-19(9-7-10-20(24)27)23(13-26(25,3)4)29(22)15-17-14-28-21-11-6-5-8-18(17)21/h5-11,14,22-23,25,28H,1,12-13,15H2,2-4H3/t22-,23-,25-/m0/s1
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| InChIKey |
FVPRTPRXRXZWDJ-LSQMVHIFSA-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