General Information of the Compound
| Compound ID |
CP0411058
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| Compound Name |
(3S)-3-[4-[[(3S)-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C28H26O6
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| Molecular Weight |
458.51
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| Canonical SMILES |
COc1cccc(c1)-c1ccc2OC[C@H](COc3ccc(cc3)[C@H](CC(O)=O)C#CC)Oc2c1
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| InChI |
InChI=1S/C28H26O6/c1-3-5-20(16-28(29)30)19-8-11-23(12-9-19)32-17-25-18-33-26-13-10-22(15-27(26)34-25)21-6-4-7-24(14-21)31-2/h4,6-15,20,25H,16-18H2,1-2H3,(H,29,30)/t20-,25-/m0/s1
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| InChIKey |
ATMBNRGVVMJYDW-CPJSRVTESA-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