General Information of the Compound
Compound ID
CP0392408
Compound Name
4-[7-cyclopentyloxy-2-(dimethylamino)-6-methoxyquinazolin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
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Structure
Formula
C23H34N6O3
Molecular Weight
442.564
Canonical SMILES
COc1cc2c(nc(nc2cc1OC1CCCC1)N(C)C)N1CCN(CC1)C(=O)N(C)C
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InChI
InChI=1S/C23H34N6O3/c1-26(2)22-24-18-15-20(32-16-8-6-7-9-16)19(31-5)14-17(18)21(25-22)28-10-12-29(13-11-28)23(30)27(3)4/h14-16H,6-13H2,1-5H3
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InChIKey
WMLOHOUQCCPAGM-UHFFFAOYSA-N
Physicochemical Property
logP
2.8294
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
74.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 130472372
ChEMBL ID
CHEMBL4291639
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: PT02160, Toll-like receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
IC50 = 17000 nM
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   LI
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Biochemical Assays
1 IC50 = 17000 nM
Protein ID: PT01922, Toll-like receptor 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
IC50 = 5500 nM
   TI
   LI
   LO
   TS