General Information of the Compound
| Compound ID |
CP0408895
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| Compound Name |
1-(2,5-Difluoro-benzyl)-3-[4-(4-{[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea
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| Structure |
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| Formula |
C29H34F2N4O6S
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| Molecular Weight |
604.676
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| Canonical SMILES |
O[C@@H](CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1)COc1ccc(O)cc1
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| InChI |
InChI=1S/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/t25-/m0/s1
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| InChIKey |
QAKKTLZWZARYJA-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