General Information of the Compound
| Compound ID |
CP0075588
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| Compound Name |
(1S,4s)-4-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid and (1S,4s)-1-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid
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| Formula |
C29H26F9NO5S
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| Molecular Weight |
671.578
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| Canonical SMILES |
OC(=O)[C@H]1CC[C@@](F)(CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C29H26F9NO5S/c30-19-3-5-20(6-4-19)45(43,44)26-13-14-39(24(42)25(31)11-9-16(10-12-25)23(40)41)22(26)8-1-17-15-18(2-7-21(17)26)27(32,28(33,34)35)29(36,37)38/h2-7,15-16,22H,1,8-14H2,(H,40,41)/t16-,22-,25+,26-/m1/s1
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| InChIKey |
IXBCMUKVFIGIKH-PNOGGZOTSA-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