General Information of the Compound
| Compound ID |
CP0537923
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| Compound Name |
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(1-octyl-5-oxo-1,2,4-triazol-4-yl)benzenesulfonamide
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| Structure |
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| Formula |
C31H40N6O4S
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| Molecular Weight |
592.766
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| Canonical SMILES |
CCCCCCCCn1ncn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
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| InChI |
InChI=1S/C31H40N6O4S/c1-2-3-4-5-6-7-21-37-31(39)36(24-34-37)28-14-16-29(17-15-28)42(40,41)35-27-12-10-25(11-13-27)18-20-33-23-30(38)26-9-8-19-32-22-26/h8-17,19,22,24,30,33,35,38H,2-7,18,20-21,23H2,1H3/t30-/m0/s1
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| InChIKey |
VCXBDEQXZPLHBW-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