General Information of the Compound
| Compound ID |
CP0857658
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| Compound Name |
(5R*)-N5-(4-tert-Butyl-cyclohexyl)-(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 |
C29H47N3O2
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| Molecular Weight |
469.714
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| Canonical SMILES |
CC(C)(C)C1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
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| InChI |
InChI=1S/C29H47N3O2/c1-28(2,3)20-8-10-21(11-9-20)31-27(34)25-23-13-12-22(29(23)14-15-29)24(25)26(33)30-16-4-5-17-32-18-6-7-19-32/h12-13,20-25H,4-11,14-19H2,1-3H3,(H,30,33)(H,31,34)/t20?,21?,22-,23+,24-,25-/m1/s1
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| InChIKey |
GGXKVQOQKPJGHQ-VUMAHSFWSA-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