General Information of the Compound
| Compound ID |
CP0572051
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| Compound Name |
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C25H27F3N2O2
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| Molecular Weight |
444.497
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| Canonical SMILES |
C[C@@H]1CC2C(Nc3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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| InChI |
InChI=1S/C25H27F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,17,23-24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,17?,23?,24-/m1/s1
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| InChIKey |
GGQZYDWUDLHXPZ-RCDMODNJSA-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