General Information of the Compound
| Compound ID |
CP0467627
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| Compound Name |
1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
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| Structure |
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| Formula |
C29H35F2N5O7S2
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| Molecular Weight |
667.757
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1
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| InChI |
InChI=1S/C29H35F2N5O7S2/c1-44(40,41)35-26-15-20(2-9-27(26)37)28(38)18-32-16-19-10-12-36(13-11-19)45(42,43)24-6-4-23(5-7-24)34-29(39)33-17-21-14-22(30)3-8-25(21)31/h2-9,14-15,19,28,32,35,37-38H,10-13,16-18H2,1H3,(H2,33,34,39)/t28-/m0/s1
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| InChIKey |
DUPYGVGICIIQTC-NDEPHWFRSA-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