General Information of the Compound
| Compound ID |
CP0463635
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| Compound Name |
4-Aminomethylpiperidine substituted analogue
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| Structure |
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| Formula |
C28H40N4O7S
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| Molecular Weight |
576.716
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)c1ccc(cc1)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1)C(O)=O
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| InChI |
InChI=1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1
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| InChIKey |
GNYDCKQBXGHOOR-AHWVRZQESA-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