General Information of the Compound
| Compound ID |
CP0368992
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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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid
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| Structure |
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| Formula |
C27H40N2O9S3
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| Molecular Weight |
632.823
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(O)(=O)=O)CCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C27H40N2O9S3/c1-4-6-12-27(5-2)20-39(30,31)25-17-22(19-29(13-15-40(32,33)34)14-16-41(35,36)37)24(38-3)18-23(25)26(28-27)21-10-8-7-9-11-21/h7-11,17-18,26,28H,4-6,12-16,19-20H2,1-3H3,(H,32,33,34)(H,35,36,37)/t26-,27-/m1/s1
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| InChIKey |
WSKJEEVBUUOVRM-KAYWLYCHSA-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