General Information of the Compound
| Compound ID |
CP0226161
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| Compound Name |
(E)-3-[3,5-difluoro-4-[(1S,3R)-6-hydroxy-2-[(2R)-3-methoxy-2-methylpropyl]-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C24H27F2NO4
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| Molecular Weight |
431.479
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| Canonical SMILES |
COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
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| InChI |
InChI=1S/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/m1/s1
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| InChIKey |
CTQOZEIGTIPVLX-BWGWWIJQSA-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