BI-847325   Click here for help

GtoPdb Ligand ID: 12661

Synonyms: BI 847325 | BI847325
PDB Ligand
Compound class: Synthetic organic
Comment: BI-847325 is an orally available, ATP competitive, dual inhibitor of mitogen-activated protein kinase kinases (MEK) and Aurora kinases [2]. It was designed for antineoplastic potential in both BRAF- and KRAS-mutant tumours.
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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 7
Topological polar surface area 76.96
Molecular weight 464.56
XLogP 3.21
No. Lipinski's rules broken 0
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Canonical SMILES CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4
Isomeric SMILES CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4
InChI InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,32,35H,4,19H2,1-3H3,(H,30,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BI 847325 | BI847325
Database Links Click here for help
BindingDB Ligand 142744
GtoPdb PubChem SID 483123209
PubChem CID 135567102
RCSB PDB Ligand 5U5
Search Google for chemical match using the InChIKey OCUQMWSIGPQEMX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OCUQMWSIGPQEMX
UniChem Compound Search for chemical match using the InChIKey OCUQMWSIGPQEMX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OCUQMWSIGPQEMX-UHFFFAOYSA-N