General Information of the Compound
| Compound ID |
CP0455491
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| Compound Name |
[2-[4-[[4-(2-methylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C28H29F3N2O4S
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| Molecular Weight |
546.611
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| Canonical SMILES |
Cc1ccccc1-c1ccc(cc1)C(=O)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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| InChI |
InChI=1S/C28H29F3N2O4S/c1-20-6-2-3-7-26(20)22-8-10-23(11-9-22)27(34)32-15-4-5-16-33-17-14-21-12-13-25(18-24(21)19-33)37-38(35,36)28(29,30)31/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H,32,34)
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| InChIKey |
ZLRJVNFLDHERMS-UHFFFAOYSA-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