General Information of the Compound
| Compound ID |
CP0850494
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-{[(3-aminocarbonyl-propionyl)-amino]-methyl}-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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| Structure |
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| Formula |
C21H24BrN3O3
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| Molecular Weight |
446.345
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| Canonical SMILES |
NC(=O)CCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C21H24BrN3O3/c22-12-1-3-13(4-2-12)25-20(28)19-14(11-24-18(27)8-7-17(23)26)15-5-6-16(19)21(15)9-10-21/h1-6,14-16,19H,7-11H2,(H2,23,26)(H,24,27)(H,25,28)/t14-,15-,16+,19+/m1/s1
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| InChIKey |
WFVRQTNYSBKNLT-JEWRLFTDSA-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