General Information of the Compound
| Compound ID |
CP0452015
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| Compound Name |
CHEMBL3747455
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| Formula |
C28H32N4O3
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| Molecular Weight |
472.589
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| Canonical SMILES |
CCc1nnc(o1)[C@@H]1[C@H]2CN(C[C@@H]12)C(=O)c1ccc(C[C@@H]2CC[C@@H](N2)[C@H](O)c2ccccc2)cc1
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| InChI |
InChI=1S/C28H32N4O3/c1-2-24-30-31-27(35-24)25-21-15-32(16-22(21)25)28(34)19-10-8-17(9-11-19)14-20-12-13-23(29-20)26(33)18-6-4-3-5-7-18/h3-11,20-23,25-26,29,33H,2,12-16H2,1H3/t20-,21-,22+,23+,25+,26+/m0/s1
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| InChIKey |
SITVNOYPJIHALW-FMZFGDPQSA-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