General Information of the Compound
| Compound ID |
CP0960882
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| Compound Name |
(E)-3-(3,5-Difluoro-4-((1R,3R)-2-(3-fluoro-3-methylbutyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic Acid
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| Structure |
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| Formula |
C26H27F3N2O2
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| Molecular Weight |
456.508
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| Canonical SMILES |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CCC(C)(C)F
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| InChI |
InChI=1S/C26H27F3N2O2/c1-15-12-18-17-6-4-5-7-21(17)30-24(18)25(31(15)11-10-26(2,3)29)23-19(27)13-16(14-20(23)28)8-9-22(32)33/h4-9,13-15,25,30H,10-12H2,1-3H3,(H,32,33)/b9-8+/t15-,25-/m1/s1
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| InChIKey |
WFEXZIZPQHIVAK-JTPUKKJKSA-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