General Information of the Compound
| Compound ID |
CP0463273
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| Compound Name |
1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-1H-indole-4-carboxylic acid
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| Structure |
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| Formula |
C30H34N4O8S2
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| Molecular Weight |
642.756
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1ccc2c(cccc12)C(O)=O
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| InChI |
InChI=1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1
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| InChIKey |
ANBDOUDERJFOEE-LJAQVGFWSA-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