General Information of the Compound
| Compound ID |
CP0039163
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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] octane-1-sulfonate
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| Structure |
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| Formula |
C31H41N3O6S3
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| Molecular Weight |
647.885
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| Canonical SMILES |
CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
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| InChI |
InChI=1S/C31H41N3O6S3/c1-3-4-5-6-7-8-18-42(36,37)40-29-15-10-14-27-25(21-33-31(27)29)19-23(2)32-22-28(35)24-12-9-13-26(20-24)34-43(38,39)30-16-11-17-41-30/h9-17,20-21,23,28,32-35H,3-8,18-19,22H2,1-2H3/t23-,28+/m1/s1
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| InChIKey |
OWMAPOPMZOIPKZ-LXFBAYGMSA-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