General Information of the Compound
| Compound ID |
CP0460775
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| Compound Name |
1-(2,5-Difluoro-benzyl)-3-[4-(4-{[(S)-3-(3-fluoro-4-hydroxy-phenoxy)-2-hydroxy-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea
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| Structure |
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| Formula |
C29H33F3N4O6S
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| Molecular Weight |
622.666
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| Canonical SMILES |
O[C@@H](CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1)COc1ccc(O)c(F)c1
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| InChI |
InChI=1S/C29H33F3N4O6S/c30-21-1-7-26(31)20(13-21)16-34-29(39)35-22-2-5-25(6-3-22)43(40,41)36-11-9-19(10-12-36)15-33-17-23(37)18-42-24-4-8-28(38)27(32)14-24/h1-8,13-14,19,23,33,37-38H,9-12,15-18H2,(H2,34,35,39)/t23-/m0/s1
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| InChIKey |
ULLYVPVNUHRUEE-QHCPKHFHSA-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