General Information of the Compound
Compound ID
CP0569947
Compound Name
2-[6-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-7-methoxyquinazolin-4-yl]-5-pyridin-2-yl-1,2,4-triazol-3-amine
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Structure
Formula
C25H30N8O3
Molecular Weight
490.568
Canonical SMILES
COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCN1CC(C)OC(C)C1
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InChI
InChI=1S/C25H30N8O3/c1-16-13-32(14-17(2)36-16)9-6-10-35-22-11-18-20(12-21(22)34-3)28-15-29-24(18)33-25(26)30-23(31-33)19-7-4-5-8-27-19/h4-5,7-8,11-12,15-17H,6,9-10,13-14H2,1-3H3,(H2,26,30,31)
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InChIKey
OVVVCCFJRNGOFS-UHFFFAOYSA-N
Physicochemical Property
logP
2.7414
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
126.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
36

"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: 127025342
ChEMBL ID
CHEMBL3763863
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: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 1600 nM
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