General Information of the Compound
| Compound ID |
CP0416621
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| Compound Name |
US9458171, 397
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| Structure |
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| Formula |
C28H25F8NO5S
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| Molecular Weight |
639.561
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| Canonical SMILES |
OC(=O)C12CCC(CC1)(C2)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C28H25F8NO5S/c29-19-5-7-20(8-6-19)43(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(16-25)21(38)23-9-11-24(15-23,12-10-23)22(39)40/h1-8H,9-16H2,(H,39,40)/t23?,24?,25-/m0/s1
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| InChIKey |
XHTMLUDJBICVHB-STEQJIOHSA-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: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta