General Information of the Compound
| Compound ID |
CP0403893
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| Compound Name |
3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid
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| Structure |
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| Formula |
C28H39NO5S
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| Molecular Weight |
501.689
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| Canonical SMILES |
Cc1sc(C(=O)CCc2cc(C)c(OCC(O)CNCCC(O)=O)c(C)c2)c2CCC(C)(C)Cc12
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| InChI |
InChI=1S/C28H39NO5S/c1-17-12-20(13-18(2)26(17)34-16-21(30)15-29-11-9-25(32)33)6-7-24(31)27-22-8-10-28(4,5)14-23(22)19(3)35-27/h12-13,21,29-30H,6-11,14-16H2,1-5H3,(H,32,33)
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| InChIKey |
CRGMVMWZYJXJFT-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: PT01838, Sphingosine 1-phosphate receptor 3