General Information of the Compound
| Compound ID |
CP0414067
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| Compound Name |
[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone
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| Structure |
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| Formula |
C21H22ClFN6O4
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| Molecular Weight |
476.896
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| Canonical SMILES |
N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1ccccn1
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| InChI |
InChI=1S/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/m0/s1
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| InChIKey |
KVYCCNBXJFAKAY-ZDUSSCGKSA-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