General Information of the Compound
| Compound ID |
CP0434779
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| Compound Name |
US9458171, 404
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| Formula |
C27H23F8NO5S
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| Molecular Weight |
625.534
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| Canonical SMILES |
OC(=O)[C@H]1[C@H]2C[C@@H](C[C@@H]12)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/C27H23F8NO5S/c28-17-5-7-18(8-6-17)42(40,41)24(15-1-3-16(4-2-15)25(29,26(30,31)32)27(33,34)35)9-10-36(13-24)22(37)14-11-19-20(12-14)21(19)23(38)39/h1-8,14,19-21H,9-13H2,(H,38,39)/t14-,19-,20+,21-,24-/m0/s1
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| InChIKey |
HNOZQRKROBDUDI-VYNBFOJNSA-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