General Information of the Compound
| Compound ID |
CP0448423
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| Compound Name |
[2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C27H27F3N2O4S
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| Molecular Weight |
532.584
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| Canonical SMILES |
FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccc4ccccc4c3)Cc2c1
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| InChI |
InChI=1S/C27H27F3N2O4S/c28-27(29,30)37(34,35)36-25-11-10-22-13-16-32(19-24(22)18-25)15-4-3-14-31-26(33)12-8-20-7-9-21-5-1-2-6-23(21)17-20/h1-2,5-12,17-18H,3-4,13-16,19H2,(H,31,33)/b12-8+
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| InChIKey |
YFRPYRGBQBMLTB-XYOKQWHBSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor