General Information of the Compound
| Compound ID |
CP0854006
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| Compound Name |
ethyl 2-(4-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)piperazine-1-carboxamido)acetate
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| Formula |
C30H36ClN5O6
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| Molecular Weight |
598.1
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| Canonical SMILES |
CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C30H36ClN5O6/c1-2-39-28(37)17-33-29(38)36-15-13-35(14-16-36)24-9-7-23(8-10-24)18-40-25-19-41-30(42-20-25,21-34-12-11-32-22-34)26-5-3-4-6-27(26)31/h3-12,22,25H,2,13-21H2,1H3,(H,33,38)/t25-,30-
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| InChIKey |
DJQIAKGNKHGCRJ-BEESLVRJSA-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