General Information of the Compound
| Compound ID |
CP0460123
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| Compound Name |
4-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-3-methanesulfonylamino-phenoxy)-propylamino]-ethyl}-phenylamino)-piperidine-1-carboxylic acid 2,5-difluoro-benzylamide
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| Structure |
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| Formula |
C31H39F2N5O6S
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| Molecular Weight |
647.745
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| Canonical SMILES |
CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCCc2ccc(NC3CCN(CC3)C(=O)NCc3cc(F)ccc3F)cc2)ccc1O
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| InChI |
InChI=1S/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/t26-/m0/s1
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| InChIKey |
HTTMLQPEHHEAOV-SANMLTNESA-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