General Information of the Compound
| Compound ID |
CP0946872
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-[(3-pyridin-3-yl-propionylamino)-methyl]-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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| Structure |
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| Formula |
C25H26BrN3O2
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| Molecular Weight |
480.406
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| Canonical SMILES |
O=C(CCc1cccnc1)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/C25H26BrN3O2/c26-17-4-6-18(7-5-17)29-24(31)23-19(20-8-9-21(23)25(20)11-12-25)15-28-22(30)10-3-16-2-1-13-27-14-16/h1-2,4-9,13-14,19-21,23H,3,10-12,15H2,(H,28,30)(H,29,31)/t19-,20-,21+,23+/m1/s1
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| InChIKey |
DUODEAYTJBLGDD-JFYQVNSESA-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