selumetinib   Click here for help

GtoPdb Ligand ID: 5665

Synonyms: ARRY-142886 | ARRY-886 | AZD6244 | Koselugo® | NSC 741O78
Approved drug PDB Ligand
selumetinib is an approved drug (FDA (2020))
Compound class: Synthetic organic
Comment: Selumetinib is a selective, orally bioavailable MEK1/2 inhibitor [5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 88.41
Molecular weight 456
XLogP 3.7
No. Lipinski's rules broken 0
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Canonical SMILES OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1Cl)Br)F
Isomeric SMILES OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1Cl)Br)F
InChI InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2020))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9078 selumetinib
Synonyms Click here for help
ARRY-142886 | ARRY-886 | AZD6244 | Koselugo® | NSC 741O78
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657511
Reactome Reaction Reactome logo R-HSA-9657606
Other databases
CAS Registry No. 606143-52-6
ChEMBL Ligand CHEMBL1614701
DrugCentral Ligand 5388
GtoPdb PubChem SID 178102293
PubChem CID 10127622
Search Google for chemical match using the InChIKey CYOHGALHFOKKQC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CYOHGALHFOKKQC
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SynPHARM 80157 (in complex with mitogen-activated protein kinase kinase 1)
UniChem Compound Search for chemical match using the InChIKey CYOHGALHFOKKQC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CYOHGALHFOKKQC-UHFFFAOYSA-N
Wikipedia Selumetinib

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Selumetinib (links to external site)
Cat. No. 6815