General Information of the Compound
| Compound ID |
CP0451356
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| Compound Name |
4-[4-(3,4-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
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| Structure |
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| Formula |
C30H28F2N6O3S
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| Molecular Weight |
590.656
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
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| InChI |
InChI=1S/C30H28F2N6O3S/c31-28-12-5-22(17-29(28)32)16-25-19-35-38(36-25)26-8-10-27(11-9-26)42(40,41)37-24-6-3-21(4-7-24)13-15-34-20-30(39)23-2-1-14-33-18-23/h1-12,14,17-19,30,34,37,39H,13,15-16,20H2/t30-/m0/s1
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| InChIKey |
BQMLMSARZMEBIQ-PMERELPUSA-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