General Information of the Compound
| Compound ID |
CP0665725
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| Compound Name |
1-(4-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)piperazin-1-yl)ethanone
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| Formula |
C27H30Cl2N4O4
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| Molecular Weight |
545.467
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| Canonical SMILES |
CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C27H30Cl2N4O4/c1-20(34)32-10-12-33(13-11-32)23-5-2-21(3-6-23)15-35-24-16-36-27(37-17-24,18-31-9-8-30-19-31)25-7-4-22(28)14-26(25)29/h2-9,14,19,24H,10-13,15-18H2,1H3/t24-,27-
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| InChIKey |
QVYYCUHPBMNBTJ-HNKWHGCMSA-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