General Information of the Compound
Compound ID
CP0238281
Compound Name
N-cyclohexyl-2-(5-methyl-4-oxo-3-phenylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
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Structure
Formula
C21H24N4O2S
Molecular Weight
396.516
Canonical SMILES
Cn1ccc2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
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InChI
InChI=1S/C21H24N4O2S/c1-24-13-12-17-19(24)20(27)25(16-10-6-3-7-11-16)21(23-17)28-14-18(26)22-15-8-4-2-5-9-15/h3,6-7,10-13,15H,2,4-5,8-9,14H2,1H3,(H,22,26)
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InChIKey
RAVNGLZZCRUFSP-UHFFFAOYSA-N
Physicochemical Property
logP
3.2652
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
68.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 137647950
ChEMBL ID
CHEMBL4083446
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: 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
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 > 10000 nM
   TI
   LI
   LO
   TS