General Information of the Compound
| Compound ID |
CP0542945
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| Compound Name |
(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
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| Structure |
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| Formula |
C25H38N2O5S2
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| Molecular Weight |
510.722
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| Canonical SMILES |
COCCc1ccc(OC[C@@H](O)CNCCc2ccc(OCCSSCCN)c(OC)c2)cc1
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| InChI |
InChI=1S/C25H38N2O5S2/c1-29-13-10-20-3-6-23(7-4-20)32-19-22(28)18-27-12-9-21-5-8-24(25(17-21)30-2)31-14-16-34-33-15-11-26/h3-8,17,22,27-28H,9-16,18-19,26H2,1-2H3/t22-/m0/s1
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| InChIKey |
DMFJWPHVIMGYIO-QFIPXVFZSA-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: PT06365, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor