General Information of the Compound
| Compound ID |
CP0931094
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| Compound Name |
(5R*)-N5-(2-Fluoro-3-trifluoromethyl phenyl -methyl)-(6R*)-N6-(4-pyrrolidino-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C27H33F4N3O2
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| Molecular Weight |
507.572
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| Canonical SMILES |
O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2F)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C27H33F4N3O2/c28-23-17(6-5-7-20(23)27(29,30)31)16-33-25(36)22-19-9-8-18(26(19)10-11-26)21(22)24(35)32-12-1-2-13-34-14-3-4-15-34/h5-9,18-19,21-22H,1-4,10-16H2,(H,32,35)(H,33,36)/t18-,19+,21-,22-/m1/s1
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| InChIKey |
PMDIJQKGUIISBG-NPDDRXJXSA-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