General Information of the Compound
| Compound ID |
CP0410869
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| Compound Name |
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
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| Structure |
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| Formula |
C22H17NO4S
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| Molecular Weight |
391.448
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| Canonical SMILES |
OC(=O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(C1=O)c23
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| InChI |
InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
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| InChIKey |
GMVZUCHUOYUMLL-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: PT04536, Lysophosphatidic acid receptor 2
Protein ID: PT02824, Lysophosphatidic acid receptor 3