General Information of the Compound
| Compound ID |
CP0490813
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| Compound Name |
(S)-methyl 5-(2-amino-2-methyl-3-(phosphonooxy)propanamido)-2-(2-(biphenyl-4-yl)ethoxy)benzoate
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| Structure |
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| Formula |
C26H29N2O8P
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| Molecular Weight |
528.498
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| Canonical SMILES |
COC(=O)c1cc(NC(=O)[C@@](C)(N)COP(O)(O)=O)ccc1OCCc1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C26H29N2O8P/c1-26(27,17-36-37(31,32)33)25(30)28-21-12-13-23(22(16-21)24(29)34-2)35-15-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-13,16H,14-15,17,27H2,1-2H3,(H,28,30)(H2,31,32,33)/t26-/m0/s1
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| InChIKey |
GUDHOVSDMARPGH-SANMLTNESA-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