General Information of the Compound
| Compound ID |
CP0435958
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| Compound Name |
3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
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| Structure |
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| Formula |
C25H26N4O4
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| Molecular Weight |
446.507
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C
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| InChI |
InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31)
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| InChIKey |
KYDLFNMKNFOMEK-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
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5