General Information of the Compound
| Compound ID |
CP0861401
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| Compound Name |
(5R*)-N5-(4-Acetyl-thiazol-2-yl-methyl)-(6R*)-N6-(3-(4-methylpiperazin-1-yl)-propyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C25H35N5O3S
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| Molecular Weight |
485.654
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| Canonical SMILES |
CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
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| InChI |
InChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1
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| InChIKey |
BDECQJVADYPISL-GMQQQROESA-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