General Information of the Compound
| Compound ID |
CP0514197
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| Compound Name |
[2-[4-[[(E)-3-(3-acetylphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C25H27F3N2O5S
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| Molecular Weight |
524.561
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| Canonical SMILES |
CC(=O)c1cccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
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| InChI |
InChI=1S/C25H27F3N2O5S/c1-18(31)21-6-4-5-19(15-21)7-10-24(32)29-12-2-3-13-30-14-11-20-8-9-23(16-22(20)17-30)35-36(33,34)25(26,27)28/h4-10,15-16H,2-3,11-14,17H2,1H3,(H,29,32)/b10-7+
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| InChIKey |
NUWDDLFERGKQRG-JXMROGBWSA-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