General Information of the Compound
| Compound ID |
CP0419685
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| Compound Name |
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
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| Structure |
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| Formula |
C16H15NO4S
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| Molecular Weight |
317.366
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| Canonical SMILES |
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1
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| InChI |
InChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
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| InChIKey |
QLWLSZNKQJSZJE-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: PT02692, Aldo-keto reductase family 1 member C3
Protein ID: PT06109, Geminin