General Information of the Compound
| Compound ID |
CP0501074
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| Compound Name |
3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
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| Structure |
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| Formula |
C28H33NO5S
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| Molecular Weight |
495.641
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| Canonical SMILES |
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)cc2)c1
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| InChI |
InChI=1S/C28H33NO5S/c1-20-16-26(34-14-5-15-35(3,32)33)17-21(2)28(20)24-7-4-6-23(18-24)19-29-25-11-8-22(9-12-25)10-13-27(30)31/h4,6-9,11-12,16-18,29H,5,10,13-15,19H2,1-3H3,(H,30,31)
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| InChIKey |
SEICWMFNFOZAKZ-UHFFFAOYSA-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