General Information of the Compound
| Compound ID |
CP0203142
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| Compound Name |
(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
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| Structure |
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| Formula |
C26H34N2O4S
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| Molecular Weight |
470.635
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| Canonical SMILES |
CCS(=O)(=O)C1CCN(CC1)C(=O)c1ccc(C[C@@H]2CC[C@@H](N2)[C@H](O)c2ccccc2)cc1
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| InChI |
InChI=1S/C26H34N2O4S/c1-2-33(31,32)23-14-16-28(17-15-23)26(30)21-10-8-19(9-11-21)18-22-12-13-24(27-22)25(29)20-6-4-3-5-7-20/h3-11,22-25,27,29H,2,12-18H2,1H3/t22-,24+,25+/m0/s1
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| InChIKey |
CWBGLSKJFPRUNU-ICDZXHCJSA-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