General Information of the Compound
Compound ID
CP0513269
Compound Name
7-cyclopentyloxy-6-methoxy-N,N-dimethyl-4-piperidin-1-ylquinazolin-2-amine
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Structure
Formula
C21H30N4O2
Molecular Weight
370.497
Canonical SMILES
COc1cc2c(nc(nc2cc1OC1CCCC1)N(C)C)N1CCCCC1
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InChI
InChI=1S/C21H30N4O2/c1-24(2)21-22-17-14-19(27-15-9-5-6-10-15)18(26-3)13-16(17)20(23-21)25-11-7-4-8-12-25/h13-15H,4-12H2,1-3H3
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InChIKey
KMQMRXRYXCUHLZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0161
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
50.72
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 145988217
ChEMBL ID
CHEMBL4290144
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 = 11000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11000 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 = 4000 nM
   TI
   LI
   LO
   TS