General Information of the Compound
| Compound ID |
CP0416632
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| Compound Name |
US9458171, 396
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| Formula |
C29H29F8NO5S
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| Molecular Weight |
655.604
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| Canonical SMILES |
CC[C@@]1(CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(O)=O
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| InChI |
InChI=1S/C29H29F8NO5S/c1-2-25(24(40)41)13-11-18(12-14-25)23(39)38-16-15-26(17-38,44(42,43)22-9-7-21(30)8-10-22)19-3-5-20(6-4-19)27(31,28(32,33)34)29(35,36)37/h3-10,18H,2,11-17H2,1H3,(H,40,41)/t18-,25-,26-/m0/s1
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| InChIKey |
NMDBMKMFARAOPP-ATANMQQVSA-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: PT02658, Nuclear receptor ROR-alpha
Protein ID: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta