General Information of the Compound
| Compound ID |
CP0504227
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| Compound Name |
3-[((8S)-8-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-2-yl)oxy]benzoic Acid
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| Structure |
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| Formula |
C26H26ClNO4
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| Molecular Weight |
451.95
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| Canonical SMILES |
O[C@@H](CN[C@H]1CCCc2ccc(Oc3cccc(c3)C(O)=O)cc2C1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C26H26ClNO4/c27-21-7-1-5-18(12-21)25(29)16-28-22-8-2-4-17-10-11-24(15-20(17)13-22)32-23-9-3-6-19(14-23)26(30)31/h1,3,5-7,9-12,14-15,22,25,28-29H,2,4,8,13,16H2,(H,30,31)/t22-,25-/m0/s1
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| InChIKey |
OYBYKWZIDBDHAI-DHLKQENFSA-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