AZD4547   Click here for help

GtoPdb Ligand ID: 7707

Synonyms: AZD-4547 | KB-74810
PDB Ligand
Compound class: Synthetic organic
Comment: AZD4547 was a fibroblast growth factor receptor (FGFR) tyrosine kinase family inhibitor, investigated as a potential treatment for solid tumours. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 91.51
Molecular weight 463.26
XLogP 4.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2CC(C)NC(C2)C)cc(c1)OC
Isomeric SMILES COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC
InChI InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
InChI Key VRQMAABPASPXMW-HDICACEKSA-N
References
1. AstraZeneca. 
AZD4547.
Accessed on 11/09/2014. Modified on 11/09/2014. astrazeneca.com, http://openinnovation.astrazeneca.com/what-we-offer/compound/azd4547/
2. Liu J, Peng X, Dai Y, Zhang W, Ren S, Ai J, Geng M, Li Y. (2015)
Design, synthesis and biological evaluation of novel FGFR inhibitors bearing an indazole scaffold.
Org Biomol Chem, 13 (28): 7643-54. [PMID:26080733]