General Information of the Compound
| Compound ID |
CP0561512
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| Compound Name |
(E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C28H27F2NO3
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| Molecular Weight |
463.524
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| Canonical SMILES |
CC(C)c1ccc(cc1)N1CCc2cc(O)ccc2C1(C(F)F)c1ccc(\C=C\C(O)=O)cc1
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| InChI |
InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+
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| InChIKey |
XYMCJJPVJGRECP-LHHJGKSTSA-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