General Information of the Compound
| Compound ID |
CP0058497
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(prop-2-ynylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
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| Structure |
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| Formula |
C23H27N3O4S
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| Molecular Weight |
441.553
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCC#C)c1
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| InChI |
InChI=1S/C23H27N3O4S/c1-4-11-24-19-8-5-7-17(13-19)21(27)15-25-16(2)12-18-14-26-23-20(18)9-6-10-22(23)30-31(3,28)29/h1,5-10,13-14,16,21,24-27H,11-12,15H2,2-3H3/t16-,21+/m1/s1
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| InChIKey |
QVLDBBYLIGGRRQ-IERDGZPVSA-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