General Information of the Compound
| Compound ID |
CP0458862
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| Compound Name |
1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1-propan-2-ylurea
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| Structure |
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| Formula |
C32H41F2N5O7S2
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| Molecular Weight |
709.838
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| Canonical SMILES |
CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
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| InChI |
InChI=1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1
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| InChIKey |
LSHLFPZRBGUDCA-HKBQPEDESA-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