General Information of the Compound
Compound ID
CP0351216
Compound Name
7-cyclopentyloxy-6-methoxy-N,N-dimethyl-4-piperazin-1-ylquinazolin-2-amine
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Structure
Formula
C20H29N5O2
Molecular Weight
371.485
Canonical SMILES
COc1cc2c(nc(nc2cc1OC1CCCC1)N(C)C)N1CCNCC1
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InChI
InChI=1S/C20H29N5O2/c1-24(2)20-22-16-13-18(27-14-6-4-5-7-14)17(26-3)12-15(16)19(23-20)25-10-8-21-9-11-25/h12-14,21H,4-11H2,1-3H3
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InChIKey
XXZZSGAKOMZPLQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.4354
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
62.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 130454681
ChEMBL ID
CHEMBL4287813
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 = 4600 nM
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   LI
   LO
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Biochemical Assays
1 IC50 = 4600 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 = 100 nM
   TI
   LI
   LO
   TS