General Information of the Compound
| Compound ID |
CP0401690
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| Compound Name |
4-Aminomethylpiperidine substituted analogue
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| Structure |
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| Formula |
C31H39N5O9S2
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| Molecular Weight |
689.813
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
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| InChI |
InChI=1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1
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| InChIKey |
WNUQYWNOPBJDHK-YTMVLYRLSA-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