General Information of the Compound
| Compound ID |
CP0414070
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| Compound Name |
[4-[3-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-cyclopentylmethanone
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| Structure |
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| Formula |
C21H27ClFN5O4
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| Molecular Weight |
467.929
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| Canonical SMILES |
N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)N1CCN(CC1)C(=O)C1CCCC1
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| InChI |
InChI=1S/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(32-26-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/m0/s1
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| InChIKey |
CMEDIFJXPJNPIU-AWEZNQCLSA-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