General Information of the Compound
| Compound ID |
CP0186827
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| Compound Name |
4-(1-Hexyl-5-oxo-1,5-dihydro-[1,2,4]triazol-4-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 |
C29H36N6O4S
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| Molecular Weight |
564.712
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| Canonical SMILES |
CCCCCCn1ncn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
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| InChI |
InChI=1S/C29H36N6O4S/c1-2-3-4-5-19-35-29(37)34(22-32-35)26-12-14-27(15-13-26)40(38,39)33-25-10-8-23(9-11-25)16-18-31-21-28(36)24-7-6-17-30-20-24/h6-15,17,20,22,28,31,33,36H,2-5,16,18-19,21H2,1H3/t28-/m0/s1
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| InChIKey |
WIUBNXGLGAMZDB-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