General Information of the Compound
| Compound ID |
CP0850496
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| Compound Name |
(5R*)-N5-(5-(iso-Butyl)-isoxazol-3-yl-methyl)-(6R*)-N6-(4-pyrrolidin-1-yl-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C27H40N4O3
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| Molecular Weight |
468.642
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| Canonical SMILES |
CC(C)Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1
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| InChI |
InChI=1S/C27H40N4O3/c1-18(2)15-20-16-19(30-34-20)17-29-26(33)24-22-8-7-21(27(22)9-10-27)23(24)25(32)28-11-3-4-12-31-13-5-6-14-31/h7-8,16,18,21-24H,3-6,9-15,17H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+,23-,24-/m1/s1
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| InChIKey |
GZMJQNSLXDYXKL-UEQSERJNSA-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