PD98059   

GtoPdb Ligand ID: 5241

Synonyms: PD 98059 | PD-98059
Compound class: Synthetic organic
Comment: PD98059 is a non-ATP competitive MEK inhibitor i.e. it acts as a negative allosteric modulator [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 65.46
Molecular weight 267.09
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cccc(c1N)c1cc(=O)c2c(o1)cccc2
Isomeric SMILES COc1cccc(c1N)c1cc(=O)c2c(o1)cccc2
InChI InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
InChI Key QFWCYNPOPKQOKV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(2-amino-3-methoxyphenyl)chromen-4-one
Synonyms
PD 98059 | PD-98059
Database Links
CAS Registry No. 167869-21-8
ChEMBL Ligand CHEMBL35482
GtoPdb PubChem SID 178101925
PubChem CID 4713
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Tocris
SIB 1893
Cat. No. 1214