General Information of the Compound
| Compound ID |
CP0129837
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| Compound Name |
(1R,3S,4R)-4-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]amino]-3-methylcyclohexane-1-carboxylic acid
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| Formula |
C29H30F8N2O4S
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| Molecular Weight |
654.62
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| Canonical SMILES |
C[C@H]1C[C@@H](CC[C@H]1NN1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(O)=O
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| InChI |
InChI=1S/C29H30F8N2O4S/c1-16-14-18(25(40)41)2-10-23(16)38-39-13-12-26(44(42,43)21-7-5-20(30)6-8-21)22-9-4-19(15-17(22)3-11-24(26)39)27(31,28(32,33)34)29(35,36)37/h4-9,15-16,18,23-24,38H,2-3,10-14H2,1H3,(H,40,41)/t16-,18+,23+,24+,26+/m0/s1
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| InChIKey |
MUHYHLFUAPFACM-FIHPKFJVSA-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: PT05439, Nuclear receptor ROR-gamma
Protein ID: PT02663, Nuclear receptor ROR-gamma