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1080622-86-1 molecular structure
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1-(6,7-dimethoxyquinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine

ChemBase ID: 73109
Molecular Formular: C17H15N7O2
Molecular Mass: 349.3467
Monoisotopic Mass: 349.12872276
SMILES and InChIs

SMILES:
c1cccnc1c1nn(c(n1)N)c1c2c(ncn1)cc(c(c2)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)ncnc2n1nc(nc1N)c1ccccn1
InChI:
InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
InChIKey:
ILBRKJBKDGCSCB-UHFFFAOYSA-N

Cite this record

CBID:73109 http://www.chembase.cn/molecule-73109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6,7-dimethoxyquinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
2-(6,7-dimethoxyquinazolin-4-yl)-5-(pyridin-2-yl)-1,2,4-triazol-3-amine
Synonyms
CP466722
CP-466722
CAS Number
1080622-86-1
PubChem SID
162038029
PubChem CID
44551660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2245 external link Add to cart Please log in.
Data Source Data ID
PubChem 44551660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3357136  LogD (pH = 7.4) 2.3488157 
Log P 2.3489854  Molar Refractivity 106.6321 cm3
Polarizability 37.12973 Å3 Polar Surface Area 113.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
ATM expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2245 external link
Research Area
Description Cancer
Biological Activity
Description CP-466722 is an potent and reversible ATM inhibitor.
Targets ATM
IC50
In Vitro In vitro, CP-466722 is identified as a potential inhibitor to decrease the activity of purified ATM kinase to phosphorylate GST-p53(1–101) substrate. In addition, CP-466722 also shows the inhibitory activities against abl and src kinases. [1] In HeLa cells, CP-466722 at doses of 6μM, results in the inhibition in ATM-dependent phosphorylation by reversibly inhibiting ionizing radiation (IR)-induced ATM kinase activity. Besides, ATM-dependent p53 induction is also inhibited by CP-466722 in MCF-7 human breast cancer cells and primary and immortalized diploid human fibroblasts. [1] In response to IR, CP-466722 increased proportion of cells with G2/M DNA content and reduces proportion of cells with G1-phase DNA content in HeLa cells. [1] Transient exposure to CP-466722 for a period of 4 hours sensitizes HeLa cells to IR without affecting cell plating nor cell viability. [1]
In Vivo
Clinical Trials
Features
Protocol
Cell Assay [1]
Cell Lines HeLa and A-T
Concentrations 0-6 μM
Incubation Time 4 hours
Methods HeLa or A-T (GM02052 expressing hTERT) cells are plated in triplicate and incubated for 24 hours. Cells are pre-treated: DMSO, CP466722 or KU55933 prior to IR (0-10Gy). Cells are incubated for 4 hours following IR before media is removed, cells washed (PBS), trypsinsed, counted and re-plated (2000 cells/plate, 10 cm plates) in the absence of drug and incubated for 10 days. Prior to colony counting, cells are washed (PBS), stained (PBS, 0.0037%v/v-formaldehyde, 0.1%w/v-crystal violet), rinsed (dH2O) and dried. Defined populations (>50 cells) are counted as one surviving colony, data are calculated as percentage surviving colonies relative to control plates +/? SE.
References
[1] Rainey MD, et al. Cancer Res, 2008, 68(18), 7466-7474.

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