General Information of the Compound
| Compound ID |
CP0867731
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| Compound Name |
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-([1,4]-dioxan-2-yl-methyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C22H25BrN2O4
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| Molecular Weight |
461.356
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| Canonical SMILES |
O=C(NCC1COCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C22H25BrN2O4/c23-13-1-3-14(4-2-13)25-21(27)19-17-6-5-16(22(17)7-8-22)18(19)20(26)24-11-15-12-28-9-10-29-15/h1-6,15-19H,7-12H2,(H,24,26)(H,25,27)/t15?,16-,17+,18-,19-/m1/s1
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| InChIKey |
PKPLLGURVWTWMI-BMSWRWNDSA-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