General Information of the Compound
| Compound ID |
CP0967902
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| Compound Name |
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3,5-dimethoxyphenyl)-acrylic Acid
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| Structure |
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| Formula |
C27H31FN2O4
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| Molecular Weight |
466.553
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| Canonical SMILES |
COc1cc(/C=C/C(=O)O)cc(OC)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
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| InChI |
InChI=1S/C27H31FN2O4/c1-16-12-19-18-8-6-7-9-20(18)29-25(19)26(30(16)15-27(2,3)28)24-21(33-4)13-17(10-11-23(31)32)14-22(24)34-5/h6-11,13-14,16,26,29H,12,15H2,1-5H3,(H,31,32)/b11-10+/t16-,26-/m1/s1
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| InChIKey |
CATIRKGFKQXSNI-XQAICKPSSA-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