General Information of the Compound
| Compound ID |
CP0224275
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| Compound Name |
5-[3-[4-(1,3-dihydroxypropan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
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| Structure |
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| Formula |
C24H26N4O5
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| Molecular Weight |
450.495
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2CN(CCOc12)C(CO)CO
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| InChI |
InChI=1S/C24H26N4O5/c1-15(2)32-21-7-6-16(10-18(21)11-25)24-26-23(27-33-24)20-5-3-4-17-12-28(19(13-29)14-30)8-9-31-22(17)20/h3-7,10,15,19,29-30H,8-9,12-14H2,1-2H3
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| InChIKey |
KNSNIMFBLSWAKH-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