General Information of the Compound
| Compound ID |
CP0394124
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| Compound Name |
3-{[(7S)-7-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-5-(cyclohexylamino)benzoicAcid
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| Structure |
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| Formula |
C31H35ClN2O4
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| Molecular Weight |
535.084
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| Canonical SMILES |
O[C@@H](CN[C@H]1CCc2ccc(Oc3cc(NC4CCCCC4)cc(c3)C(O)=O)cc2C1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C31H35ClN2O4/c32-24-6-4-5-21(13-24)30(35)19-33-26-11-9-20-10-12-28(16-22(20)14-26)38-29-17-23(31(36)37)15-27(18-29)34-25-7-2-1-3-8-25/h4-6,10,12-13,15-18,25-26,30,33-35H,1-3,7-9,11,14,19H2,(H,36,37)/t26-,30-/m0/s1
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| InChIKey |
VEUGQXGAUFVVAZ-YZNIXAGQSA-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