General Information of the Compound
| Compound ID |
CP0303516
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| Compound Name |
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-phenylpyrimido[5,4-b]indol-8-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C29H31N5O5S
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| Molecular Weight |
561.664
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| Canonical SMILES |
Cn1c2ccc(NC(=O)CCC(O)=O)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
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| InChI |
InChI=1S/C29H31N5O5S/c1-33-22-13-12-19(31-23(35)14-15-25(37)38)16-21(22)26-27(33)28(39)34(20-10-6-3-7-11-20)29(32-26)40-17-24(36)30-18-8-4-2-5-9-18/h3,6-7,10-13,16,18H,2,4-5,8-9,14-15,17H2,1H3,(H,30,36)(H,31,35)(H,37,38)
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| InChIKey |
UOXAKFRYHMNGIM-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