General Information of the Compound
| Compound ID |
CP0249286
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| Compound Name |
CHEMBL4129634
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| Formula |
C27H28F3N3O5S2
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| Molecular Weight |
595.665
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| Canonical SMILES |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12)C(F)(F)F
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| InChI |
InChI=1S/C27H28F3N3O5S2/c1-14(27(28,29)30)33-40(37,38)22-10-9-20(18-7-2-3-8-19(18)22)23-21(11-15-5-4-6-15)32-25(39-23)24(34)31-17-12-16(13-17)26(35)36/h2-3,7-10,14-17,33H,4-6,11-13H2,1H3,(H,31,34)(H,35,36)/t14-,16-,17-/m0/s1
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| InChIKey |
SPDXXZUHXTYAPT-XIRDDKMYSA-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