General Information of the Compound
| Compound ID |
CP0875635
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| Compound Name |
1-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)-4-(methylsulfonyl)piperazine
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| Formula |
C26H31ClN4O5S
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| Molecular Weight |
547.077
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| Canonical SMILES |
CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C26H31ClN4O5S/c1-37(32,33)31-14-12-30(13-15-31)22-8-6-21(7-9-22)16-34-23-17-35-26(36-18-23,19-29-11-10-28-20-29)24-4-2-3-5-25(24)27/h2-11,20,23H,12-19H2,1H3/t23-,26-
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| InChIKey |
XCTNHFBMYIPRDU-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