General Information of the Compound
| Compound ID |
CP0946602
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| Compound Name |
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-(4-amino-4-oxobutyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide, formate salt
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| Structure |
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| Formula |
C22H26BrN3O5
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| Molecular Weight |
492.37
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| Canonical SMILES |
NC(=O)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
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| InChI |
InChI=1S/C21H24BrN3O3.CH2O2/c22-12-3-5-13(6-4-12)25-20(28)18-15-8-7-14(21(15)9-10-21)17(18)19(27)24-11-1-2-16(23)26;2-1-3/h3-8,14-15,17-18H,1-2,9-11H2,(H2,23,26)(H,24,27)(H,25,28);1H,(H,2,3)/t14-,15+,17-,18-;/m1./s1
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| InChIKey |
JPRCZFPRLNYHAY-VKCGSTBTSA-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