General Information of the Compound
| Compound ID |
CP0454421
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| Compound Name |
[2-[4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
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| Structure |
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| Formula |
C31H32F3N3O5S
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| Molecular Weight |
615.674
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| Canonical SMILES |
FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccc(cc3)N3CCCC3=O)Cc2c1
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| InChI |
InChI=1S/C31H32F3N3O5S/c32-31(33,34)43(40,41)42-28-14-11-24-15-19-36(21-26(24)20-28)17-2-1-16-35-30(39)25-7-5-22(6-8-25)23-9-12-27(13-10-23)37-18-3-4-29(37)38/h5-14,20H,1-4,15-19,21H2,(H,35,39)
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| InChIKey |
LQMXUNHATCSENV-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