General Information of the Compound
| Compound ID |
CP0461634
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-[3-(benzylamino)phenyl]-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
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| Structure |
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| Formula |
C27H31N3O4S
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| Molecular Weight |
493.629
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccccc2)c1
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| InChI |
InChI=1S/C27H31N3O4S/c1-19(14-22-17-30-27-24(22)12-7-13-26(27)34-35(2,32)33)28-18-25(31)21-10-6-11-23(15-21)29-16-20-8-4-3-5-9-20/h3-13,15,17,19,25,28-31H,14,16,18H2,1-2H3/t19-,25+/m1/s1
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| InChIKey |
LGHCNFZLEQZRMA-CLOONOSVSA-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