General Information of the Compound
| Compound ID |
CP0951744
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| Compound Name |
(5R*)-N5-(4-Acetyl-thiazol-2-yl-methyl)-(6R*)-N6-(piperidin-4-yl-methyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C23H30N4O3S
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| Molecular Weight |
442.585
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| Canonical SMILES |
CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCC3CCNCC3)[C@H]3C=C[C@@H]2C32CC2)n1
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| InChI |
InChI=1S/C23H30N4O3S/c1-13(28)17-12-31-18(27-17)11-26-22(30)20-16-3-2-15(23(16)6-7-23)19(20)21(29)25-10-14-4-8-24-9-5-14/h2-3,12,14-16,19-20,24H,4-11H2,1H3,(H,25,29)(H,26,30)/t15-,16+,19-,20-/m1/s1
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| InChIKey |
IBGJTBAYLPFSQH-WOUAJJJCSA-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