General Information of the Compound
| Compound ID |
CP0417555
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| Compound Name |
N-cyclohexyl-2-[5-methyl-4-oxo-3-phenyl-8-(4-phenylphenyl)pyrimido[5,4-b]indol-2-yl]sulfanylacetamide
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| Structure |
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| Formula |
C37H34N4O2S
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| Molecular Weight |
598.772
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| Canonical SMILES |
Cn1c2ccc(cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C37H34N4O2S/c1-40-32-22-21-28(27-19-17-26(18-20-27)25-11-5-2-6-12-25)23-31(32)34-35(40)36(43)41(30-15-9-4-10-16-30)37(39-34)44-24-33(42)38-29-13-7-3-8-14-29/h2,4-6,9-12,15-23,29H,3,7-8,13-14,24H2,1H3,(H,38,42)
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| InChIKey |
ZQEPMFUWIJNSHW-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
Protein ID: PT03343, Toll-like receptor 4
Protein ID: PT03041, Toll-like receptor 4