General Information of the Compound
| Compound ID |
CP0555914
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| Compound Name |
3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid
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| Structure |
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| Formula |
C27H38N2O5S
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| Molecular Weight |
502.677
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C27H38N2O5S/c1-5-7-14-27(6-2)19-35(32,33)24-16-21(18-29(3)15-13-25(30)31)23(34-4)17-22(24)26(28-27)20-11-9-8-10-12-20/h8-12,16-17,26,28H,5-7,13-15,18-19H2,1-4H3,(H,30,31)/t26-,27-/m1/s1
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| InChIKey |
ZZBVYRDSJARZIV-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