General Information of the Compound
| Compound ID |
CP0875386
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| Compound Name |
2-((3-(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)propyl)amino)-acetic acid
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| Structure |
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| Formula |
C27H35NO4S
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| Molecular Weight |
469.647
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNCC(=O)O
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| InChI |
InChI=1S/C27H35NO4S/c1-15-11-18(12-16(2)25(15)32-10-6-9-28-14-22(30)31)7-8-21(29)26-19-13-20-24(27(20,4)5)23(19)17(3)33-26/h11-12,20,24,28H,6-10,13-14H2,1-5H3,(H,30,31)/t20-,24-/m1/s1
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| InChIKey |
DEMFDNQIAALUBK-HYBUGGRVSA-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