General Information of the Compound
| Compound ID |
CP0874455
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| Compound Name |
2-(2,6-Dimethyl-4-(3-oxo-3-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propyl)phenoxy)-N-(2-hydroxy-ethyl)acetamide
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| Structure |
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| Formula |
C26H33NO4S
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| Molecular Weight |
455.62
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)NCCO
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| InChI |
InChI=1S/C26H33NO4S/c1-14-10-17(11-15(2)24(14)31-13-21(30)27-8-9-28)6-7-20(29)25-18-12-19-23(26(19,4)5)22(18)16(3)32-25/h10-11,19,23,28H,6-9,12-13H2,1-5H3,(H,27,30)/t19-,23-/m1/s1
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| InChIKey |
HAJRPRNVKQUDLM-AUSIDOKSSA-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