189290-58-2 Usage
Description
AG-1557 is an inhibitor of epidermal growth factor receptor (EGFR) tyrosine kinase with a pIC50 value of 8.194.
in vitro
a pharmacophore model was developed using a dataset of 77 chemically diverse egfr inhibitors including ag-1557 using phase. statistically valid three dimensional quantitative structure activity relationship (3d-qsar) equations were generated. docking of the probable hits into the crystal structure of egfr was used as a second filter. calculation of adme properties of the probable hits arising out of docking further reduced the number of hits. the pharmacophore results indicated that the presence of two aromatic ring features, one acceptor feature, one donor feature and one hydrophobic feature were necessary for potent inhibitory activity. the generated pharmacophore resulted in a 3d-qsar model, with a correlation coefficient r2 of 0.9905 and q2 of 0.8764. docking studies as a second filter reduced the hits to 8. application of drug-likeness as a third filter gave 6 leads. ag-1557 was screening as an inhibitor of egfr tyrosine kinase with a predicted pic50 value of 8.62, which was comparable with its experimental determined value of 8.194 [1].
references
[1] joshi, a. ,gadhwal, m., and joshi, u.j. indentification of potential novel egfr inhibitors using a combination of pharmacophore and docking methods. int. j. pharm. pharmaceut. sci. 7(6), (2015).
Check Digit Verification of cas no
The CAS Registry Mumber 189290-58-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,8,9,2,9 and 0 respectively; the second part has 2 digits, 5 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 189290-58:
(8*1)+(7*8)+(6*9)+(5*2)+(4*9)+(3*0)+(2*5)+(1*8)=182
182 % 10 = 2
So 189290-58-2 is a valid CAS Registry Number.
189290-58-2Relevant articles and documents
Synthesis and biological evaluation of allenic quinazolines using palladium-catalyzed hydride-transfer reaction
Nakamura, Hiroyuki,Onagi, Shinya
, p. 2539 - 2542 (2007/10/03)
Allenic quinazolines 13a-h were designed as mimics of Tarceva, which is an epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor, and synthesized from the corresponding 4-(iodoanilino)quinazolines or 4-(iodophenoxy)quinazolines with N,N-dicyclohexylprop-2-ynylamine by the Sonogashira coupling followed by palladium-catalyzed hydride-transfer reaction. Cell growth inhibition of 13a-h toward A431, Kato III, SKBR3, and HepG2 was examined. Among the compounds synthesized, 13a showed a similar cell growth inhibition to Tarceva. Moreover, 13d and 13h exhibited a specific growth inhibition toward Kato III cells (IC50 = 12 and 4.7 μM, respectively), although a significant inhibition toward other three cell lines was not observed at a 100 μM concentration of compounds.
