General Information of the Compound
| Compound ID |
CP0552973
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| Compound Name |
US9688642, 1
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| Structure |
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| Formula |
C29H33FN2O4
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| Molecular Weight |
492.591
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| Canonical SMILES |
COc1ccc(F)c(c1)-c1ncc(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)nc1CC(C)(C)C
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| InChI |
InChI=1S/C29H33FN2O4/c1-29(2,3)15-26-28(24-13-21(35-4)10-11-25(24)30)31-16-20(32-26)17-36-22-7-5-6-19(12-22)23(14-27(33)34)18-8-9-18/h5-7,10-13,16,18,23H,8-9,14-15,17H2,1-4H3,(H,33,34)/t23-/m0/s1
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| InChIKey |
WOLFEJUCBJJIIB-QHCPKHFHSA-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: PT02793, Free fatty acid receptor 1
Protein ID: PT02522, Free fatty acid receptor 1