General Information of the Compound
| Compound ID |
CP0395616
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| Compound Name |
N-[3-[2,6-dimethyl-4-[5-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C26H31N3O5S
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| Molecular Weight |
497.617
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| Canonical SMILES |
Cc1sc(c2C[C@@H]3[C@H](c12)C3(C)C)-c1nc(no1)-c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1
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| InChI |
InChI=1S/C26H31N3O5S/c1-12-6-15(7-13(2)22(12)33-11-16(31)9-27-19(32)10-30)24-28-25(34-29-24)23-17-8-18-21(26(18,4)5)20(17)14(3)35-23/h6-7,16,18,21,30-31H,8-11H2,1-5H3,(H,27,32)/t16?,18-,21-/m1/s1
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| InChIKey |
CHQZHGLXVFJOAI-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