General Information of the Compound
| Compound ID |
CP0510848
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| Compound Name |
N-[5-[(2R)-3-[[(1S)-1-[3,4-bis(difluoromethoxy)phenyl]-3-phenylpropyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
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| Structure |
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| Formula |
C27H30F4N2O6S
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| Molecular Weight |
586.604
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(C[C@@H](O)CN[C@@H](CCc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
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| InChI |
InChI=1S/C27H30F4N2O6S/c1-40(36,37)33-22-14-18(8-11-23(22)35)13-20(34)16-32-21(10-7-17-5-3-2-4-6-17)19-9-12-24(38-26(28)29)25(15-19)39-27(30)31/h2-6,8-9,11-12,14-15,20-21,26-27,32-35H,7,10,13,16H2,1H3/t20-,21+/m1/s1
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| InChIKey |
GRSIQKKNSPHJED-RTWAWAEBSA-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