General Information of the Compound
| Compound ID |
CP0399816
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| Compound Name |
5-[((7S)-7-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]-2-thiophenecarboxylic Acid
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| Structure |
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| Formula |
C23H22ClNO4S
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| Molecular Weight |
443.952
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| Canonical SMILES |
O[C@@H](CN[C@H]1CCc2ccc(Oc3ccc(s3)C(O)=O)cc2C1)c1cccc(Cl)c1
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| InChI |
InChI=1S/C23H22ClNO4S/c24-17-3-1-2-15(10-17)20(26)13-25-18-6-4-14-5-7-19(12-16(14)11-18)29-22-9-8-21(30-22)23(27)28/h1-3,5,7-10,12,18,20,25-26H,4,6,11,13H2,(H,27,28)/t18-,20-/m0/s1
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| InChIKey |
ICMKXYZWRPPWMR-ICSRJNTNSA-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