General Information of the Compound
| Compound ID |
CP0492226
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| Compound Name |
(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
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| Structure |
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| Formula |
C28H44N2O6S2
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| Molecular Weight |
568.802
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| Canonical SMILES |
COc1cc(CCNC[C@H](O)COc2ccc(COCCOC(C)C)cc2)ccc1OCCSSCCN
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| InChI |
InChI=1S/C28H44N2O6S2/c1-22(2)34-14-13-33-20-24-4-7-26(8-5-24)36-21-25(31)19-30-12-10-23-6-9-27(28(18-23)32-3)35-15-17-38-37-16-11-29/h4-9,18,22,25,30-31H,10-17,19-21,29H2,1-3H3/t25-/m0/s1
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| InChIKey |
XZKSUWKPIXBGCI-VWLOTQADSA-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