General Information of the Compound
| Compound ID |
CP0863312
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| Compound Name |
(5R*)-N5-(4-Bromophenyl-methyl)-(6R*)-N6-(4-(aminomethyl)phenyl-methyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C26H28BrN3O2
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| Molecular Weight |
494.433
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| Canonical SMILES |
NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
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| InChI |
InChI=1S/C26H28BrN3O2/c27-19-7-5-18(6-8-19)15-30-25(32)23-21-10-9-20(26(21)11-12-26)22(23)24(31)29-14-17-3-1-16(13-28)2-4-17/h1-10,20-23H,11-15,28H2,(H,29,31)(H,30,32)/t20-,21+,22-,23-/m1/s1
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| InChIKey |
LQLCCPIJVCCCDZ-KAOXLYBCSA-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