General Information of the Compound
| Compound ID |
CP0197254
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| Compound Name |
5-[3-[3-(1,3-dihydroxypropan-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
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| Structure |
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| Formula |
C25H28N4O4
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| Molecular Weight |
448.523
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CCN(CCc2c1)C(CO)CO
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| InChI |
InChI=1S/C25H28N4O4/c1-16(2)32-23-6-5-20(12-21(23)13-26)25-27-24(28-33-25)19-4-3-17-7-9-29(22(14-30)15-31)10-8-18(17)11-19/h3-6,11-12,16,22,30-31H,7-10,14-15H2,1-2H3
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| InChIKey |
MSPRXNQLTFALLV-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