General Information of the Compound
| Compound ID |
CP0389716
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| Compound Name |
CHEMBL4128427
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| Formula |
C29H38F3N3O5S2
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| Molecular Weight |
629.767
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| Canonical SMILES |
C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
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| InChI |
InChI=1S/C29H38F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)22-14-18(11-20(15-22)28(2,3)4)24-23(10-17-8-6-5-7-9-17)34-26(41-24)25(36)33-21-12-19(13-21)27(37)38/h11,14-17,19,21,35H,5-10,12-13H2,1-4H3,(H,33,36)(H,37,38)/t16-,19-,21-/m0/s1
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| InChIKey |
GPALVRLYDQFPIU-LRQRDZAKSA-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: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma