General Information of the Compound
| Compound ID |
CP0949171
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| Compound Name |
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-(3-isobutyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C21H25BrN2O2
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| Molecular Weight |
417.347
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| Canonical SMILES |
CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C21H25BrN2O2/c1-12(2)11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,12,15-18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1
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| InChIKey |
VQMYKTVEJBDICB-XMTFNYHQSA-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