General Information of the Compound
Compound ID
CP0467499
Compound Name
2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-ylpyrazol-3-amine
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Structure
Formula
C18H16N6O2
Molecular Weight
348.366
Canonical SMILES
COc1cc2ncnc(-n3nc(cc3N)-c3ccccn3)c2cc1OC
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InChI
InChI=1S/C18H16N6O2/c1-25-15-7-11-13(8-16(15)26-2)21-10-22-18(11)24-17(19)9-14(23-24)12-5-3-4-6-20-12/h3-10H,19H2,1-2H3
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InChIKey
DARPZQABOOMYQH-UHFFFAOYSA-N
Physicochemical Property
logP
2.4769
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
100.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
26

"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: 127025365
ChEMBL ID
CHEMBL3764372
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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