General Information of the Compound
| Compound ID |
CP0393170
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| Compound Name |
3-[((7S)-7-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]-5-(tetrahydro-2H-pyran-4-ylamino)benzoic Acid
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| Structure |
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| Formula |
C30H33ClN2O5
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| Molecular Weight |
537.056
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| Canonical SMILES |
O[C@@H](CN[C@H]1CCc2ccc(Oc3cc(NC4CCOCC4)cc(c3)C(O)=O)cc2C1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C30H33ClN2O5/c31-23-3-1-2-20(12-23)29(34)18-32-25-6-4-19-5-7-27(15-21(19)13-25)38-28-16-22(30(35)36)14-26(17-28)33-24-8-10-37-11-9-24/h1-3,5,7,12,14-17,24-25,29,32-34H,4,6,8-11,13,18H2,(H,35,36)/t25-,29-/m0/s1
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| InChIKey |
UXGWTBPSWVNFHK-SVEHJYQDSA-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