General Information of the Compound
| Compound ID |
CP0435110
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| Compound Name |
2-[4-[2-methyl-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3H-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
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| Structure |
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| Formula |
C29H40N4O3S
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| Molecular Weight |
524.731
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| Canonical SMILES |
CCCc1cnc(nc1)N1CCC(CC1)C1(C)Cc2cc(ccc2O1)C1=CCN(CC1)S(=O)(=O)CCC
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| InChI |
InChI=1S/C29H40N4O3S/c1-4-6-22-20-30-28(31-21-22)32-13-11-26(12-14-32)29(3)19-25-18-24(7-8-27(25)36-29)23-9-15-33(16-10-23)37(34,35)17-5-2/h7-9,18,20-21,26H,4-6,10-17,19H2,1-3H3
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| InChIKey |
IUUFBIKIBRLDFT-UHFFFAOYSA-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