General Information of the Compound
| Compound ID |
CP0489980
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| Compound Name |
[2-[4-[[(E)-3-(1-methyl-2-oxoquinolin-6-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C27H28F3N3O5S
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| Molecular Weight |
563.598
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| Canonical SMILES |
Cn1c2ccc(\C=C\C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2ccc1=O
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| InChI |
InChI=1S/C27H28F3N3O5S/c1-32-24-9-4-19(16-21(24)7-11-26(32)35)5-10-25(34)31-13-2-3-14-33-15-12-20-6-8-23(17-22(20)18-33)38-39(36,37)27(28,29)30/h4-11,16-17H,2-3,12-15,18H2,1H3,(H,31,34)/b10-5+
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| InChIKey |
BNBJYVKSFPTBHW-BJMVGYQFSA-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