General Information of the Compound
| Compound ID |
CP0552898
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| Compound Name |
(1R,2S,4R)-4-[(3aR,9bR)-9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid
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| Structure |
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| Formula |
C30H29F8NO5S
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| Molecular Weight |
667.615
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| Canonical SMILES |
C[C@H]1C[C@@H](CC[C@H]1C(O)=O)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccc(F)c1
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| InChI |
InChI=1S/C30H29F8NO5S/c1-16-13-18(5-8-22(16)26(41)42)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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| InChIKey |
VSNITFSVOGKQJM-QOTTZFGFSA-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