General Information of the Compound
| Compound ID |
CP0440122
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| Compound Name |
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[5-[(4-methylsulfanylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
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| Structure |
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| Formula |
C31H31N5O4S2
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| Molecular Weight |
601.754
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| Canonical SMILES |
CSc1ccc(Cc2nc(no2)-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
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| InChI |
InChI=1S/C31H31N5O4S2/c1-41-27-12-6-23(7-13-27)19-30-34-31(35-40-30)24-8-14-28(15-9-24)42(38,39)36-26-10-4-22(5-11-26)16-18-33-21-29(37)25-3-2-17-32-20-25/h2-15,17,20,29,33,36-37H,16,18-19,21H2,1H3/t29-/m0/s1
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| InChIKey |
PHRCAOKGQTVTFO-LJAQVGFWSA-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