General Information of the Compound
| Compound ID |
CP0454822
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| Compound Name |
2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetic acid
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| Structure |
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| Formula |
C27H38N4O7S
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| Molecular Weight |
562.689
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| Canonical SMILES |
CCCCN(CC(O)=O)C(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
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| InChI |
InChI=1S/C27H38N4O7S/c1-3-4-13-31(18-26(34)35)27(36)19-5-8-22(9-6-19)30-14-11-21(12-15-30)28-17-25(33)20-7-10-24(32)23(16-20)29-39(2,37)38/h5-10,16,21,25,28-29,32-33H,3-4,11-15,17-18H2,1-2H3,(H,34,35)/t25-/m0/s1
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| InChIKey |
CEJFDSQRZVQERZ-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
Protein ID: PT01493, Beta-3 adrenergic receptor