futibatinib   Click here for help

GtoPdb Ligand ID: 9786

Synonyms: Example 2 [WO2013108809] | FGFR-IN-1 | TAS 120 | TAS-120 | TAS120
PDB Ligand
Compound class: Synthetic organic
Comment: Futibatinib (TAS-120) is a non-selective FGFR inhibitor being investigated for antineoplastic activity. It is claimed as Example 2 in patent WO2013108809 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 108.39
Molecular weight 418.18
XLogP 2.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)N1CCC(C1)n1nc(c2c1ncnc2N)C#Cc1cc(OC)cc(c1)OC
Isomeric SMILES C=CC(=O)N1CC[C@@H](C1)n1nc(c2c1ncnc2N)C#Cc1cc(OC)cc(c1)OC
InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
InChI Key KEIPNCCJPRMIAX-HNNXBMFYSA-N