General Information of the Compound
| Compound ID |
CP0385200
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| Compound Name |
(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C27H29NO5S2
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| Molecular Weight |
511.665
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| Canonical SMILES |
CCS(=O)(=O)N(Cc1ccsc1)Cc1cccc(COc2ccc(cc2)[C@H](CC(O)=O)C#CC)c1
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| InChI |
InChI=1S/C27H29NO5S2/c1-3-6-25(16-27(29)30)24-9-11-26(12-10-24)33-19-22-8-5-7-21(15-22)17-28(35(31,32)4-2)18-23-13-14-34-20-23/h5,7-15,20,25H,4,16-19H2,1-2H3,(H,29,30)/t25-/m0/s1
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| InChIKey |
NCEYLUIGKIPDAZ-VWLOTQADSA-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