General Information of the Compound
| Compound ID |
CP0139545
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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]propane-1-sulfonic acid
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| Structure |
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| Formula |
C25H35NO6S2
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| Molecular Weight |
509.69
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C25H35NO6S2/c1-4-6-14-25(5-2)18-33(27,28)23-16-20(13-10-15-34(29,30)31)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H,29,30,31)/t24-,25-/m1/s1
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| InChIKey |
DQAQGHFLAWGFIR-JWQCQUIFSA-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