General Information of the Compound
| Compound ID |
CP0388429
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| Compound Name |
4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
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| Structure |
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| Formula |
C27H21NO2S
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| Molecular Weight |
423.537
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| Canonical SMILES |
OC(=O)c1ccc(CNCc2cc3c(cccc3s2)-c2ccc3ccccc3c2)cc1
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| InChI |
InChI=1S/C27H21NO2S/c29-27(30)20-10-8-18(9-11-20)16-28-17-23-15-25-24(6-3-7-26(25)31-23)22-13-12-19-4-1-2-5-21(19)14-22/h1-15,28H,16-17H2,(H,29,30)
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| InChIKey |
YSQLRLSKRCCCEG-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5