General Information of the Compound
| Compound ID |
CP0417570
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| Compound Name |
N-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-phenylpyrimido[5,4-b]indol-8-yl]octanamide
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| Structure |
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| Formula |
C33H41N5O3S
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| Molecular Weight |
587.79
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| Canonical SMILES |
CCCCCCCC(=O)Nc1ccc2n(C)c3c(nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c3=O)c2c1
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| InChI |
InChI=1S/C33H41N5O3S/c1-3-4-5-6-13-18-28(39)35-24-19-20-27-26(21-24)30-31(37(27)2)32(41)38(25-16-11-8-12-17-25)33(36-30)42-22-29(40)34-23-14-9-7-10-15-23/h8,11-12,16-17,19-21,23H,3-7,9-10,13-15,18,22H2,1-2H3,(H,34,40)(H,35,39)
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| InChIKey |
DIWCKMVPGWRSRR-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