compound 7r [PMID: 26080733]   Click here for help

GtoPdb Ligand ID: 8639

Compound class: Synthetic organic
Comment: Compound 7r was designed using scaffold hopping and molecular hybridization strategies to identify novel FGFR inhibitors, based on the structures of existing FGFR inhibitors fexagratinib and infigratinib [1]. The X-ray structure of FGFR1 in complex with compound 7n (identical to 7r but without the 2-fluoro side group) has been reported and has RCSB Protein Data Bank ID 4ZSA [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 73.49
Molecular weight 473.22
XLogP 5.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1ccc(c2)c1cccc(c1F)OC
Isomeric SMILES CCN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1ccc(c2)c1cccc(c1F)OC
InChI InChI=1S/C27H28FN5O2/c1-3-32-13-15-33(16-14-32)20-10-7-18(8-11-20)27(34)29-26-22-12-9-19(17-23(22)30-31-26)21-5-4-6-24(35-2)25(21)28/h4-12,17H,3,13-16H2,1-2H3,(H2,29,30,31,34)
InChI Key ANMVTYAYYHHSTF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
Database Links Click here for help
GtoPdb PubChem SID 252166839
PubChem CID 91827382
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