General Information of the Compound
| Compound ID |
CP0402512
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| Compound Name |
3-hexyl-1-(4-{[4-(2-{[(2R)-2-hydroxy-2-(pyridin-3-yl)ethyl]amino}ethyl)phenyl]sulfamoyl}phenyl)-1-methylurea
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| Structure |
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| Formula |
C29H39N5O4S
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| Molecular Weight |
553.729
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| Canonical SMILES |
CCCCCCNC(=O)N(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
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| InChI |
InChI=1S/C29H39N5O4S/c1-3-4-5-6-19-32-29(36)34(2)26-13-15-27(16-14-26)39(37,38)33-25-11-9-23(10-12-25)17-20-31-22-28(35)24-8-7-18-30-21-24/h7-16,18,21,28,31,33,35H,3-6,17,19-20,22H2,1-2H3,(H,32,36)/t28-/m0/s1
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| InChIKey |
BFLYSOCQKSZVHK-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