General Information of the Compound
| Compound ID |
CP0437472
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| Compound Name |
2-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 |
C27H30N2O4S
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| Molecular Weight |
478.614
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| Canonical SMILES |
Oc1ccc2C(N(CCc2c1)S(=O)(=O)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
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| InChI |
InChI=1S/C27H30N2O4S/c30-23-10-13-26-22(20-23)14-17-29(34(31,32)25-6-2-1-3-7-25)27(26)21-8-11-24(12-9-21)33-19-18-28-15-4-5-16-28/h1-3,6-13,20,27,30H,4-5,14-19H2
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| InChIKey |
ITMUPSFMXVHHMX-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