General Information of the Compound
| Compound ID |
CP0860880
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| Compound Name |
4-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)morpholine
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| Formula |
C25H28ClN3O4
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| Molecular Weight |
469.969
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| Canonical SMILES |
Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(N3CCOCC3)cc2)CO1
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| InChI |
InChI=1S/C25H28ClN3O4/c26-24-4-2-1-3-23(24)25(18-28-10-9-27-19-28)32-16-22(17-33-25)31-15-20-5-7-21(8-6-20)29-11-13-30-14-12-29/h1-10,19,22H,11-18H2/t22-,25-
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| InChIKey |
MOERNEWHDHHREB-RZFKFIIISA-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: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Protein ID: PT05184, Steroid 21-hydroxylase