General Information of the Compound
| Compound ID |
CP0379608
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| Compound Name |
3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C25H35NO3S
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| Molecular Weight |
429.626
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| Canonical SMILES |
Cc1sc(C(=O)CCc2cc(C)c(OCC(O)CN)c(C)c2)c2CCC(C)(C)Cc12
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| InChI |
InChI=1S/C25H35NO3S/c1-15-10-18(11-16(2)23(15)29-14-19(27)13-26)6-7-22(28)24-20-8-9-25(4,5)12-21(20)17(3)30-24/h10-11,19,27H,6-9,12-14,26H2,1-5H3
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| InChIKey |
CGCHAJLAELEKCS-UHFFFAOYSA-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