General Information of the Compound
| Compound ID |
CP0345975
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| Compound Name |
2-(4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-piperidin-1-yl}-benzoylamino)-3-methyl-butyric acid
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| Structure |
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| Formula |
C26H36N4O7S
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| Molecular Weight |
548.662
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| Canonical SMILES |
CC(C)[C@H](NC(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(O)=O
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| InChI |
InChI=1S/C26H36N4O7S/c1-16(2)24(26(34)35)28-25(33)17-4-7-20(8-5-17)30-12-10-19(11-13-30)27-15-23(32)18-6-9-22(31)21(14-18)29-38(3,36)37/h4-9,14,16,19,23-24,27,29,31-32H,10-13,15H2,1-3H3,(H,28,33)(H,34,35)/t23-,24-/m0/s1
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| InChIKey |
REDWDSXTDOSSPR-ZEQRLZLVSA-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