General Information of the Compound
| Compound ID |
CP0894111
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-[(3-1H-indol-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 |
C28H28BrN3O2
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| Molecular Weight |
518.455
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| Canonical SMILES |
O=C(CCc1cc2ccccc2[nH]1)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/C28H28BrN3O2/c29-18-5-7-19(8-6-18)32-27(34)26-21(22-10-11-23(26)28(22)13-14-28)16-30-25(33)12-9-20-15-17-3-1-2-4-24(17)31-20/h1-8,10-11,15,21-23,26,31H,9,12-14,16H2,(H,30,33)(H,32,34)/t21-,22-,23+,26+/m1/s1
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| InChIKey |
VOPMVSBQTXPEJS-ONJIFJTESA-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