General Information of the Compound
| Compound ID |
CP0405841
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-[[(E)-3-phenylprop-2-enyl]amino]phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
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| Structure |
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| Formula |
C29H33N3O4S
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| Molecular Weight |
519.667
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC\C=C\c2ccccc2)c1
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| InChI |
InChI=1S/C29H33N3O4S/c1-21(17-24-19-32-29-26(24)14-7-15-28(29)36-37(2,34)35)31-20-27(33)23-12-6-13-25(18-23)30-16-8-11-22-9-4-3-5-10-22/h3-15,18-19,21,27,30-33H,16-17,20H2,1-2H3/b11-8+/t21-,27+/m1/s1
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| InChIKey |
JAUUNUPMFOCROG-SBZCJJIMSA-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