General Information of the Compound
| Compound ID |
CP0402246
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| Compound Name |
4-[4-(4-tert-Butyl-phenyl)-thiazol-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 |
C34H36N4O3S2
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| Molecular Weight |
612.821
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)-c1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
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| InChI |
InChI=1S/C34H36N4O3S2/c1-34(2,3)28-12-8-25(9-13-28)31-23-42-33(37-31)26-10-16-30(17-11-26)43(40,41)38-29-14-6-24(7-15-29)18-20-36-22-32(39)27-5-4-19-35-21-27/h4-17,19,21,23,32,36,38-39H,18,20,22H2,1-3H3/t32-/m0/s1
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| InChIKey |
HOQQTCAAVAEYCQ-YTTGMZPUSA-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