General Information of the Compound
| Compound ID |
CP0470971
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| Compound Name |
(2R)-1-[2-[4-[3-(2-aminoethyldisulfanyl)propoxy]-3-methoxyphenyl]ethylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
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| Structure |
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| Formula |
C26H40N2O5S2
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| Molecular Weight |
524.749
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| Canonical SMILES |
COCCc1ccc(OC[C@H](O)CNCCc2ccc(OCCCSSCCN)c(OC)c2)cc1
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| InChI |
InChI=1S/C26H40N2O5S2/c1-30-15-11-21-4-7-24(8-5-21)33-20-23(29)19-28-13-10-22-6-9-25(26(18-22)31-2)32-14-3-16-34-35-17-12-27/h4-9,18,23,28-29H,3,10-17,19-20,27H2,1-2H3/t23-/m1/s1
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| InChIKey |
YHBXEUIDXLFNRE-HSZRJFAPSA-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