General Information of the Compound
| Compound ID |
CP0465270
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| Compound Name |
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]oxy]ethanesulfonic acid
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| Structure |
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| Formula |
C24H33NO7S2
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| Molecular Weight |
511.662
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C24H33NO7S2/c1-4-6-12-24(5-2)17-33(26,27)22-16-21(32-13-14-34(28,29)30)20(31-3)15-19(22)23(25-24)18-10-8-7-9-11-18/h7-11,15-16,23,25H,4-6,12-14,17H2,1-3H3,(H,28,29,30)/t23-,24-/m1/s1
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| InChIKey |
KVAHZESNRLLCNI-DNQXCXABSA-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