General Information of the Compound
| Compound ID |
CP0874071
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| Compound Name |
1-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)-4-(isopropylsulfonyl)piperazine
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| Formula |
C28H34Cl2N4O5S
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| Molecular Weight |
609.576
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| Canonical SMILES |
CC(C)S(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C28H34Cl2N4O5S/c1-21(2)40(35,36)34-13-11-33(12-14-34)24-6-3-22(4-7-24)16-37-25-17-38-28(39-18-25,19-32-10-9-31-20-32)26-8-5-23(29)15-27(26)30/h3-10,15,20-21,25H,11-14,16-19H2,1-2H3/t25-,28-
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| InChIKey |
SEMARGPFXSZBAC-FCMXBYMOSA-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