General Information of the Compound
| Compound ID |
CP0460947
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| Compound Name |
4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-piperidin-1-yl}-benzoic acid
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| Structure |
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| Formula |
C21H27N3O6S
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| Molecular Weight |
449.529
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNC1CCN(CC1)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C21H27N3O6S/c1-31(29,30)23-18-12-15(4-7-19(18)25)20(26)13-22-16-8-10-24(11-9-16)17-5-2-14(3-6-17)21(27)28/h2-7,12,16,20,22-23,25-26H,8-11,13H2,1H3,(H,27,28)/t20-/m0/s1
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| InChIKey |
PTFVLKKBZGVHRY-FQEVSTJZSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor