General Information of the Compound
| Compound ID |
CP0272352
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| Compound Name |
tert-butyl (2'R,3R)-1-[3-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
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| Formula |
C33H38N2O6S
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| Molecular Weight |
590.742
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| Canonical SMILES |
CC(C)[C@H]1N(CC[C@]11C(=O)N(c2ccccc12)c1cccc(c1)-c1ccc(CO)c(c1)S(C)(=O)=O)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C33H38N2O6S/c1-21(2)29-33(16-17-34(29)31(38)41-32(3,4)5)26-12-7-8-13-27(26)35(30(33)37)25-11-9-10-22(18-25)23-14-15-24(20-36)28(19-23)42(6,39)40/h7-15,18-19,21,29,36H,16-17,20H2,1-6H3/t29-,33-/m1/s1
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| InChIKey |
ZWVQGRNZPMCKOJ-CYTLCNBWSA-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: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta