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+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
AR 00341677 | AR00341677 | GDC 0879 | GDC0879
Database Links Click here for help
CAS Registry No. 905281-76-7 (source: PubChem)
ChEMBL Ligand CHEMBL525191
GtoPdb PubChem SID 178102308
PubChem CID 11717001
RCSB PDB Ligand 29L
Search Google for chemical match using the InChIKey DEZZLWQELQORIU-RELWKKBWSA-N
Search Google for chemicals with the same backbone DEZZLWQELQORIU
SynPHARM 81065 (in complex with B-Raf proto-oncogene, serine/threonine kinase)
UniChem Compound Search for chemical match using the InChIKey DEZZLWQELQORIU-RELWKKBWSA-N
UniChem Connectivity Search for chemical match using the InChIKey DEZZLWQELQORIU-RELWKKBWSA-N

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GDC 0879 (links to external site)
Cat. No. 4453