General Information of the Compound
| Compound ID |
CP0451013
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| Compound Name |
N-[4-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]octanamide
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| Structure |
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| Formula |
C29H38N4O4S
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| Molecular Weight |
538.714
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| Canonical SMILES |
CCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
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| InChI |
InChI=1S/C29H38N4O4S/c1-2-3-4-5-6-9-29(35)32-25-14-16-27(17-15-25)38(36,37)33-26-12-10-23(11-13-26)18-20-31-22-28(34)24-8-7-19-30-21-24/h7-8,10-17,19,21,28,31,33-34H,2-6,9,18,20,22H2,1H3,(H,32,35)/t28-/m0/s1
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| InChIKey |
YQABTBCDLGEHRS-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