General Information of the Compound
| Compound ID |
CP0855263
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| Compound Name |
Phosphoric acid mono-[(S)-2-amino-2-(4-octyl-phenylcarbamoyl)-ethyl] ester TFA
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| Structure |
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| Formula |
C19H30F3N2O7P
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| Molecular Weight |
486.424
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| Canonical SMILES |
CCCCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C17H29N2O5P.C2HF3O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-17(20)16(18)13-24-25(21,22)23;3-2(4,5)1(6)7/h9-12,16H,2-8,13,18H2,1H3,(H,19,20)(H2,21,22,23);(H,6,7)/t16-;/m0./s1
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| InChIKey |
RJKVTCBRUQDHFV-NTISSMGPSA-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
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5