General Information of the Compound
| Compound ID |
CP0951787
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-{[N-(3-methoxy-propionyl)-N-methyl-amino]-methyl}-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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| Structure |
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| Formula |
C22H27BrN2O3
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| Molecular Weight |
447.373
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| Canonical SMILES |
COCCC(=O)N(C)C[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C22H27BrN2O3/c1-25(19(26)9-12-28-2)13-16-17-7-8-18(22(17)10-11-22)20(16)21(27)24-15-5-3-14(23)4-6-15/h3-8,16-18,20H,9-13H2,1-2H3,(H,24,27)/t16-,17-,18+,20+/m1/s1
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| InChIKey |
XTJDZZDWICIFGH-XSYGEPLQSA-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