General Information of the Compound
| Compound ID |
CP0547195
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| Compound Name |
(3S)-3-[4-[[(3S)-6-(4-cyanophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C28H23NO5
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| Molecular Weight |
453.494
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)-c2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C28H23NO5/c1-2-3-22(15-28(30)31)21-8-11-24(12-9-21)32-17-25-18-33-26-13-10-23(14-27(26)34-25)20-6-4-19(16-29)5-7-20/h4-14,22,25H,15,17-18H2,1H3,(H,30,31)/t22-,25-/m0/s1
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| InChIKey |
GCOKFXAGTCMDJH-DHLKQENFSA-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