General Information of the Compound
| Compound ID |
CP0383678
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| Compound Name |
2-Benzo[1,3]dioxol-5-ylmethyl-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 |
C29H32N2O4
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| Molecular Weight |
472.585
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| Canonical SMILES |
Oc1ccc2C(N(Cc3ccc4OCOc4c3)CCc2c1)c1ccc(OCCN2CCCC2)cc1
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| InChI |
InChI=1S/C29H32N2O4/c32-24-6-9-26-23(18-24)11-14-31(19-21-3-10-27-28(17-21)35-20-34-27)29(26)22-4-7-25(8-5-22)33-16-15-30-12-1-2-13-30/h3-10,17-18,29,32H,1-2,11-16,19-20H2
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| InChIKey |
GPCYFQNZUYGLEL-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