General Information of the Compound
| Compound ID |
CP0555830
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| Compound Name |
US9688642, 15
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| Structure |
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| Formula |
C30H32FN3O4
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| Molecular Weight |
517.601
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| Canonical SMILES |
COc1cc(c(F)cn1)-c1ncc(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)nc1C1=CCCC1(C)C
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| InChI |
InChI=1S/C30H32FN3O4/c1-30(2)11-5-8-24(30)29-28(23-13-26(37-3)32-16-25(23)31)33-15-20(34-29)17-38-21-7-4-6-19(12-21)22(14-27(35)36)18-9-10-18/h4,6-8,12-13,15-16,18,22H,5,9-11,14,17H2,1-3H3,(H,35,36)/t22-/m0/s1
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| InChIKey |
NEANWAJDBGJJSW-QFIPXVFZSA-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