General Information of the Compound
| Compound ID |
CP0409487
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| Compound Name |
1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-phenyl-urea
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| Structure |
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| Formula |
C28H34N4O6S
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| Molecular Weight |
554.669
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| Canonical SMILES |
O[C@@H](CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)COc1ccc(O)cc1
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| InChI |
InChI=1S/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/t25-/m0/s1
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| InChIKey |
JKBJGEBTZREIFV-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor