General Information of the Compound
| Compound ID |
CP0880198
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| Compound Name |
(2RS)-3-(2,6-Dimethyl-4-(2-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)oxazol-5-yl)phenoxy)propane-1,2-diol
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| Structure |
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| Formula |
C25H29NO4S
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| Molecular Weight |
439.577
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| Canonical SMILES |
Cc1cc(-c2cnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OCC(O)CO
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| InChI |
InChI=1S/C25H29NO4S/c1-12-6-15(7-13(2)22(12)29-11-16(28)10-27)19-9-26-24(30-19)23-17-8-18-21(25(18,4)5)20(17)14(3)31-23/h6-7,9,16,18,21,27-28H,8,10-11H2,1-5H3/t16?,18-,21-/m1/s1
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| InChIKey |
KHXVVMHMZXQFIQ-QHNQYTFYSA-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