General Information of the Compound
| Compound ID |
CP0433689
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| Compound Name |
[(3R)-3-amino-4-(3-octylanilino)butyl]phosphonic acid
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| Structure |
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| Formula |
C18H33N2O3P
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| Molecular Weight |
356.447
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| Canonical SMILES |
CCCCCCCCc1cccc(NC[C@H](N)CCP(O)(O)=O)c1
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| InChI |
InChI=1S/C18H33N2O3P/c1-2-3-4-5-6-7-9-16-10-8-11-18(14-16)20-15-17(19)12-13-24(21,22)23/h8,10-11,14,17,20H,2-7,9,12-13,15,19H2,1H3,(H2,21,22,23)/t17-/m1/s1
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| InChIKey |
IOUZDCFTAPUCET-QGZVFWFLSA-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: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5