General Information of the Compound
| Compound ID |
CP0457311
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| Compound Name |
2-(4-Propyl-benzenesulfonyl)-1-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-1,2,3,4-tetrahydro-isoquinolin-6-ol
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| Structure |
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| Formula |
C30H36N2O4S
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| Molecular Weight |
520.695
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| Canonical SMILES |
CCCc1ccc(cc1)S(=O)(=O)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
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| InChI |
InChI=1S/C30H36N2O4S/c1-2-5-23-6-13-28(14-7-23)37(34,35)32-19-16-25-22-26(33)10-15-29(25)30(32)24-8-11-27(12-9-24)36-21-20-31-17-3-4-18-31/h6-15,22,30,33H,2-5,16-21H2,1H3
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| InChIKey |
IBTVWQOYCRXIFM-UHFFFAOYSA-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: PT00886, Estrogen receptor
Protein ID: PT00889, Estrogen receptor beta