General Information of the Compound
| Compound ID |
CP0478306
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| Compound Name |
1-(4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-piperidin-1-yl}-benzoyl)-pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C26H34N4O7S
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| Molecular Weight |
546.646
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C26H34N4O7S/c1-38(36,37)28-21-15-18(6-9-23(21)31)24(32)16-27-19-10-13-29(14-11-19)20-7-4-17(5-8-20)25(33)30-12-2-3-22(30)26(34)35/h4-9,15,19,22,24,27-28,31-32H,2-3,10-14,16H2,1H3,(H,34,35)/t22-,24-/m0/s1
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| InChIKey |
PSTMRGCDBFOIHC-UPVQGACJSA-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
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor