General Information of the Compound
| Compound ID |
CP0409519
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| Compound Name |
4-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenylamino)-piperidine-1-carboxylic acid 2,4-difluoro-benzylamide
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| Structure |
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| Formula |
C30H36F2N4O4
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| Molecular Weight |
554.638
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(NC2CCN(CC2)C(=O)NCc2ccc(F)cc2F)cc1)COc1ccc(O)cc1
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| InChI |
InChI=1S/C30H36F2N4O4/c31-23-4-3-22(29(32)17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-5-1-21(2-6-24)11-14-33-19-27(38)20-40-28-9-7-26(37)8-10-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/t27-/m0/s1
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| InChIKey |
GBXKZKZCOVJXRA-MHZLTWQESA-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: PT01493, Beta-3 adrenergic receptor