General Information of the Compound
| Compound ID |
CP0464180
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| Compound Name |
(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C28H29NO5S2
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| Molecular Weight |
523.676
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)S(=O)(=O)C3CC3)c2)cc1
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| InChI |
InChI=1S/C28H29NO5S2/c1-2-4-25(16-28(30)31)24-7-9-26(10-8-24)34-19-22-6-3-5-21(15-22)17-29(18-23-13-14-35-20-23)36(32,33)27-11-12-27/h3,5-10,13-15,20,25,27H,11-12,16-19H2,1H3,(H,30,31)/t25-/m0/s1
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| InChIKey |
UIGAAZRVTFQJBH-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