General Information of the Compound
| Compound ID |
CP0372587
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| Compound Name |
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-2-yl]benzenesulfonamide
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| Structure |
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| Formula |
C31H29F3N6O4S
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| Molecular Weight |
638.672
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
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| InChI |
InChI=1S/C31H29F3N6O4S/c32-31(33,34)24-5-11-28(12-6-24)44-21-26-19-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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| InChIKey |
BNDBBYINHFCCSQ-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