General Information of the Compound
| Compound ID |
CP0431043
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-[[(E)-pent-2-enyl]amino]phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
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| Structure |
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| Formula |
C25H33N3O4S
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| Molecular Weight |
471.623
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| Canonical SMILES |
CC\C=C\CNc1cccc(c1)[C@@H](O)CN[C@H](C)Cc1c[nH]c2c(OS(C)(=O)=O)cccc12
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| InChI |
InChI=1S/C25H33N3O4S/c1-4-5-6-13-26-21-10-7-9-19(15-21)23(29)17-27-18(2)14-20-16-28-25-22(20)11-8-12-24(25)32-33(3,30)31/h5-12,15-16,18,23,26-29H,4,13-14,17H2,1-3H3/b6-5+/t18-,23+/m1/s1
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| InChIKey |
JHCKCVANBRYNHF-AVIWDUSBSA-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