General Information of the Compound
| Compound ID |
CP0311844
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| Compound Name |
US11078186, Example 119
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| Structure |
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| Formula |
C29H28F7N3O3
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| Molecular Weight |
599.547
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| Canonical SMILES |
C[C@@]1(CN(C[C@H]1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C(=O)C1CCN(CC1)C(=O)CC#N)c1ccc(F)cc1
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| InChI |
InChI=1S/C29H28F7N3O3/c1-26(20-6-8-22(30)9-7-20)17-39(25(41)19-11-14-38(15-12-19)24(40)10-13-37)16-23(26)18-2-4-21(5-3-18)27(42,28(31,32)33)29(34,35)36/h2-9,19,23,42H,10-12,14-17H2,1H3/t23-,26+/m0/s1
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| InChIKey |
JACZDQDBHYAEIU-JYFHCDHNSA-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