General Information of the Compound
| Compound ID |
CP0508721
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| Compound Name |
[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-3,5-dichlorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
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| Structure |
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| Formula |
C22H22Cl3N5O4
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| Molecular Weight |
526.808
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| Canonical SMILES |
N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1
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| InChI |
InChI=1S/C22H22Cl3N5O4/c23-15-3-1-2-13(8-15)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)14-9-17(24)19(18(25)10-14)33-12-16(26)11-31/h1-3,8-10,16,31H,4-7,11-12,26H2/t16-/m0/s1
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| InChIKey |
NNXHYPWIPVOCAK-INIZCTEOSA-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