General Information of the Compound
| Compound ID |
CP0403891
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| Compound Name |
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethylspiro[6,7-dihydro-4H-2-benzothiophene-5,1'-cyclopropane]-1-yl)propan-1-one
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| Structure |
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| Formula |
C26H34O4S
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| Molecular Weight |
442.621
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| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2CCC3(CC3)Cc12
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| InChI |
InChI=1S/C26H34O4S/c1-4-23-21-13-26(9-10-26)8-7-20(21)25(31-23)22(29)6-5-18-11-16(2)24(17(3)12-18)30-15-19(28)14-27/h11-12,19,27-28H,4-10,13-15H2,1-3H3/t19-/m0/s1
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| InChIKey |
KWUVQUSVXCJLCZ-IBGZPJMESA-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