General Information of the Compound
| Compound ID |
CP0694718
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| Compound Name |
Trifluoro-methanesulfonic acid 2-[4-(3-1H-indol-3-yl-acryloylamino)-butyl]-1,2,3,4-tetrahydro-isoquinolin-7-yl ester
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| Structure |
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| Formula |
C25H27ClF3N3O4S
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| Molecular Weight |
558.022
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| Canonical SMILES |
Cl.O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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| InChI |
InChI=1S/C25H26F3N3O4S.ClH/c26-25(27,28)36(33,34)35-21-9-7-18-11-14-31(17-20(18)15-21)13-4-3-12-29-24(32)10-8-19-16-30-23-6-2-1-5-22(19)23;/h1-2,5-10,15-16,30H,3-4,11-14,17H2,(H,29,32);1H/b10-8+;
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| InChIKey |
RFNDJIOAJUUESQ-VRTOBVRTSA-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