General Information of the Compound
| Compound ID |
CP0205171
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| Compound Name |
5-[3-[2-(1,3-dihydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
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| Structure |
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| Formula |
C24H26N4O4
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| Molecular Weight |
434.496
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1)C(CO)CO
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| InChI |
InChI=1S/C24H26N4O4/c1-15(2)31-22-6-5-18(10-20(22)11-25)24-26-23(27-32-24)17-3-4-19-12-28(21(13-29)14-30)8-7-16(19)9-17/h3-6,9-10,15,21,29-30H,7-8,12-14H2,1-2H3
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| InChIKey |
CRBLLNHYYCHVFC-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