General Information of the Compound
| Compound ID |
CP0118781
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] thiophene-2-sulfonate
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| Structure |
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| Formula |
C27H27N3O6S4
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| Molecular Weight |
617.796
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
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| InChI |
InChI=1S/C27H27N3O6S4/c1-18(28-17-23(31)19-6-2-7-21(15-19)30-39(32,33)25-10-4-12-37-25)14-20-16-29-27-22(20)8-3-9-24(27)36-40(34,35)26-11-5-13-38-26/h2-13,15-16,18,23,28-31H,14,17H2,1H3/t18-,23+/m1/s1
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| InChIKey |
MHZUEPXBTVAPLN-JPYJTQIMSA-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