General Information of the Compound
| Compound ID |
CP0381093
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| Compound Name |
4-[[7-(1,3-benzodioxol-5-yl)-1-benzothiophen-2-yl]methylamino]butanoic acid
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| Structure |
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| Formula |
C20H19NO4S
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| Molecular Weight |
369.442
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| Canonical SMILES |
OC(=O)CCCNCc1cc2cccc(-c3ccc4OCOc4c3)c2s1
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| InChI |
InChI=1S/C20H19NO4S/c22-19(23)5-2-8-21-11-15-9-14-3-1-4-16(20(14)26-15)13-6-7-17-18(10-13)25-12-24-17/h1,3-4,6-7,9-10,21H,2,5,8,11-12H2,(H,22,23)
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| InChIKey |
DZZJBUMZZFFKTR-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5