General Information of the Compound
| Compound ID |
CP0414076
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| Compound Name |
1-[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
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| Structure |
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| Formula |
C20H24ClF4N5O4
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| Molecular Weight |
509.888
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| Canonical SMILES |
CC(C)(C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl)C(F)(F)F
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| InChI |
InChI=1S/C20H24ClF4N5O4/c1-19(2,20(23,24)25)17(32)29-3-5-30(6-4-29)18-27-16(34-28-18)12-7-14(22)15(8-13(12)21)33-10-11(26)9-31/h7-8,11,31H,3-6,9-10,26H2,1-2H3/t11-/m0/s1
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| InChIKey |
MPHXWBLICPVOPY-NSHDSACASA-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