General Information of the Compound
Compound ID
CP0467913
Compound Name
2-cyclohexyl-7-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-(1-propan-2-ylpiperidin-4-yl)quinazoline-4,7-diamine
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Structure
Formula
C27H44N6O
Molecular Weight
468.69
Canonical SMILES
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1NCCN(C)C)C1CCCCC1
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InChI
InChI=1S/C27H44N6O/c1-19(2)33-14-11-21(12-15-33)29-27-22-17-25(34-5)24(28-13-16-32(3)4)18-23(22)30-26(31-27)20-9-7-6-8-10-20/h17-21,28H,6-16H2,1-5H3,(H,29,30,31)
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InChIKey
SQELADKJRAEXMJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.9443
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
65.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 155553711
ChEMBL ID
CHEMBL4547233
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: PT02221, Histone-lysine N-methyltransferase EHMT1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3990 nM
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