selumetinib   

GtoPdb Ligand ID: 5665

Synonyms: ARRY-142886 | ARRY-886 | AZD6244 | Koselugo® | NSC 741O78
selumetinib is an approved drug (FDA (2020))
Compound class: Synthetic organic
Comment: Selumetinib is a selective, orally bioavailable MEK1/2 inhibitor [5].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key CYOHGALHFOKKQC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2020))
IUPAC Name
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide
International Nonproprietary Names
INN number INN
9078 selumetinib
Synonyms
ARRY-142886 | ARRY-886 | AZD6244 | Koselugo® | NSC 741O78
Database Links
CAS Registry No. 606143-52-6
ChEMBL Ligand CHEMBL1614701
DrugCentral Ligand 5388
GtoPdb PubChem SID 178102293
PubChem CID 10127622
RCSB PDB Ligand 3EW
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SynPHARM 80157 (in complex with mitogen-activated protein kinase kinase 1)
Wikipedia Selumetinib

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Tocris
Selumetinib
Cat. No. 6815