GNF-5   Click here for help

GtoPdb Ligand ID: 8065

Synonyms: GNF 5 | GNF5
Compound class: Synthetic organic
Comment: GNF-5 is an investigational selective and allosteric BCR-ABL inhibitor [2]. GNF-5 is a pharmacokinetically optimised analogue of GNF-2 (PubChem CID 5311510) [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 3
Rotatable bonds 9
Topological polar surface area 96.37
Molecular weight 418.13
XLogP 3.56
No. Lipinski's rules broken 0
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Canonical SMILES OCCNC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
Isomeric SMILES OCCNC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
1. Adrián FJ, Ding Q, Sim T, Velentza A, Sloan C, Liu Y, Zhang G, Hur W, Ding S, Manley P et al.. (2006)
Allosteric inhibitors of Bcr-abl-dependent cell proliferation.
Nat Chem Biol, 2 (2): 95-102. [PMID:16415863]
2. Zhang J, Adrián FJ, Jahnke W, Cowan-Jacob SW, Li AG, Iacob RE, Sim T, Powers J, Dierks C, Sun F et al.. (2010)
Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463 (7280): 501-6. [PMID:20072125]