General Information of the Compound
| Compound ID |
CP0867733
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| Compound Name |
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-(2-(methyl-tert-butoxycarbonyl-amino)-ethyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C25H32BrN3O4
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| Molecular Weight |
518.452
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| Canonical SMILES |
CN(CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C25H32BrN3O4/c1-24(2,3)33-23(32)29(4)14-13-27-21(30)19-17-9-10-18(25(17)11-12-25)20(19)22(31)28-16-7-5-15(26)6-8-16/h5-10,17-20H,11-14H2,1-4H3,(H,27,30)(H,28,31)/t17-,18+,19-,20-/m1/s1
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| InChIKey |
USNNWMLHFFQTQY-IYWMVGAKSA-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: PT00605, FML2_HUMAN
Protein ID: PT02590, N-formyl peptide receptor 2