General Information of the Compound
| Compound ID |
CP0417340
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| Compound Name |
US8975409, Example 9
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| Structure |
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| Formula |
C32H37FN2O6
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| Molecular Weight |
564.654
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| Canonical SMILES |
CC(C)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(C)(C)C(O)=O)c1
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| InChI |
InChI=1S/C32H37FN2O6/c1-21(2)20-32(39)13-15-35(16-14-32)30(38)34-24-17-27(19-28(18-24)41-26-11-7-23(33)8-12-26)40-25-9-5-22(6-10-25)31(3,4)29(36)37/h5-12,17-19,21,39H,13-16,20H2,1-4H3,(H,34,38)(H,36,37)
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| InChIKey |
MBTKFRQXHPGCLC-UHFFFAOYSA-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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT06107, Sphingosine 1-phosphate receptor 2