General Information of the Compound
| Compound ID |
CP0549640
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| Compound Name |
(2'S,3S)-1-[3-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2'-propan-2-yl-1'-(2,2,2-trifluoroacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
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| Formula |
C30H29F3N2O5S
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| Molecular Weight |
586.632
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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)C(F)(F)F
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| InChI |
InChI=1S/C30H29F3N2O5S/c1-18(2)26-29(13-14-34(26)28(38)30(31,32)33)23-9-4-5-10-24(23)35(27(29)37)22-8-6-7-19(15-22)20-11-12-21(17-36)25(16-20)41(3,39)40/h4-12,15-16,18,26,36H,13-14,17H2,1-3H3/t26-,29-/m0/s1
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| InChIKey |
DZRWUTGASMVWBJ-WNJJXGMVSA-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