General Information of the Compound
| Compound ID |
CP0461347
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| Compound Name |
1-[4-[[4-[2-[[(2S)-3-(6-aminopyridin-3-yl)oxy-2-hydroxypropyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
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| Structure |
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| Formula |
C29H40N6O5S
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| Molecular Weight |
584.743
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| Canonical SMILES |
CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(N)nc2)cc1
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| InChI |
InChI=1S/C29H40N6O5S/c1-2-3-4-5-17-32-29(37)34-23-10-13-27(14-11-23)41(38,39)35-24-8-6-22(7-9-24)16-18-31-19-25(36)21-40-26-12-15-28(30)33-20-26/h6-15,20,25,31,35-36H,2-5,16-19,21H2,1H3,(H2,30,33)(H2,32,34,37)/t25-/m0/s1
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| InChIKey |
SUROPEFKPIJNCD-VWLOTQADSA-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