General Information of the Compound
| Compound ID |
CP0846042
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| Compound Name |
(5R*)-N5-(5-Bromothiazol-2-yl)-(6R*)-N6-(4-diethylamino-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C22H31BrN4O2S
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| Molecular Weight |
495.487
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| Canonical SMILES |
CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C22H31BrN4O2S/c1-3-27(4-2)12-6-5-11-24-19(28)17-14-7-8-15(22(14)9-10-22)18(17)20(29)26-21-25-13-16(23)30-21/h7-8,13-15,17-18H,3-6,9-12H2,1-2H3,(H,24,28)(H,25,26,29)/t14-,15+,17-,18-/m1/s1
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| InChIKey |
IZRSUTIZAORRAF-CYGHRXIMSA-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