General Information of the Compound
| Compound ID |
CP0865071
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| Compound Name |
4-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)pyridine
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| Formula |
C26H23Cl2N3O3
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| Molecular Weight |
496.394
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| Canonical SMILES |
Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](OCc3ccc(-c4ccncc4)cc3)CO2)c(Cl)c1
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| InChI |
InChI=1S/C26H23Cl2N3O3/c27-22-5-6-24(25(28)13-22)26(17-31-12-11-30-18-31)33-15-23(16-34-26)32-14-19-1-3-20(4-2-19)21-7-9-29-10-8-21/h1-13,18,23H,14-17H2/t23-,26-
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| InChIKey |
LCGQSOQKFPWOEK-OJBMAJLDSA-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: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Protein ID: PT05184, Steroid 21-hydroxylase