General Information of the Compound
Compound ID
CP0417558
Compound Name
N-cyclohexyl-2-[5-methyl-4-oxo-3-phenyl-8-(2-trimethylsilylethynyl)pyrimido[5,4-b]indol-2-yl]sulfanylacetamide
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Structure
Formula
C30H34N4O2SSi
Molecular Weight
542.781
Canonical SMILES
Cn1c2ccc(cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12)C#C[Si](C)(C)C
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InChI
InChI=1S/C30H34N4O2SSi/c1-33-25-16-15-21(17-18-38(2,3)4)19-24(25)27-28(33)29(36)34(23-13-9-6-10-14-23)30(32-27)37-20-26(35)31-22-11-7-5-8-12-22/h6,9-10,13-16,19,22H,5,7-8,11-12,20H2,1-4H3,(H,31,35)
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InChIKey
LLVORZMBIPLKFP-UHFFFAOYSA-N
Physicochemical Property
logP
5.6473
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
68.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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).

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PubChem ID
CID: 137643594
ChEMBL ID
CHEMBL4086723
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03041, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
EC50 = 3300 nM
   TI
   LI
   LO
   TS
Protein ID: PT03343, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS