General Information of the Compound
| Compound ID |
CP0439923
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| Compound Name |
(3S)-3-[4-[[(3S)-6-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C27H22Cl2O5
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| Molecular Weight |
497.374
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)-c2ccc(Cl)c(Cl)c2)cc1
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| InChI |
InChI=1S/C27H22Cl2O5/c1-2-3-18(14-27(30)31)17-4-8-21(9-5-17)32-15-22-16-33-25-11-7-20(13-26(25)34-22)19-6-10-23(28)24(29)12-19/h4-13,18,22H,14-16H2,1H3,(H,30,31)/t18-,22-/m0/s1
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| InChIKey |
CVOMOMIQYBSRCI-AVRDEDQJSA-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