GDC-0879   Click here for help

GtoPdb Ligand ID: 5681

Synonyms: AR 00341677 | AR00341677 | GDC 0879 | GDC0879
PDB Ligand
Compound class: Synthetic organic
Comment: GDC-0879 is an inhibitor of B-Raf proto-oncogene (BRAF), serine/threonine kinase [2]. It was a preclinical lead compound. PubChem includes four alternative tautomeric forms of this compound. Most sources are linked to CID 11717001 but some assay resulls are linked to CID 57519545. This has a Probe Portal entry SGC GDC-0879
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 83.53
Molecular weight 334.14
XLogP 2.15
No. Lipinski's rules broken 0
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Canonical SMILES OCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)CCC2=NO
Isomeric SMILES OCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)CC/C/2=N\O
InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
1. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat Biotechnol, 29 (11): 1046-51. [PMID:22037378]
2. Hansen JD, Grina J, Newhouse B, Welch M, Topalov G, Littman N, Callejo M, Gloor S, Martinson M, Laird E et al.. (2008)
Potent and selective pyrazole-based inhibitors of B-Raf kinase.
Bioorg Med Chem Lett, 18 (16): 4692-5. [PMID:18676143]
3. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem Biol, 17 (11): 1241-9. [PMID:21095574]