General Information of the Compound
| Compound ID |
CP0381818
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| Compound Name |
[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C24H27F3N2O5S
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| Molecular Weight |
512.55
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| Canonical SMILES |
COc1ccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
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| InChI |
InChI=1S/C24H27F3N2O5S/c1-33-21-8-4-18(5-9-21)6-11-23(30)28-13-2-3-14-29-15-12-19-7-10-22(16-20(19)17-29)34-35(31,32)24(25,26)27/h4-11,16H,2-3,12-15,17H2,1H3,(H,28,30)/b11-6+
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| InChIKey |
YTBUMNNIZGPKLZ-IZZDOVSWSA-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