General Information of the Compound
Compound ID
CP0143330
Compound Name
4-[4-[2-(dimethylamino)ethyl]phenyl]quinazolin-2-amine
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Formula
C18H20N4
Molecular Weight
292.386
Canonical SMILES
CN(C)CCc1ccc(cc1)-c1nc(N)nc2ccccc12
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InChI
InChI=1S/C18H20N4/c1-22(2)12-11-13-7-9-14(10-8-13)17-15-5-3-4-6-16(15)20-18(19)21-17/h3-10H,11-12H2,1-2H3,(H2,19,20,21)
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InChIKey
VJQSQKPUXYCTND-UHFFFAOYSA-N
Physicochemical Property
logP
2.9831
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
55.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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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ChEMBL ID
CHEMBL4799076
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: PT03510, Oxidized purine nucleoside triphosphate hydrolase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
EC50 = 80 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM
2 Kd = 3 nM