pimasertib   Click here for help

GtoPdb Ligand ID: 7872

Synonyms: AS-703026 | AS703026 | MSC1936369B
PDB Ligand
Compound class: Synthetic organic
Comment: Pimasertib is an orally bioavailable small-molecule inhibitor of the mitogen-activated protein kinases MEK1 and MEK2 (MEK1/2) with potential antineoplastic activity [4]. It binds to an allosteric site, distinct from the ATP binding site [2] and as such prevents activation rather than inhibiting catalysis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 94.48
Molecular weight 431.01
XLogP 1.66
No. Lipinski's rules broken 0
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Canonical SMILES OCC(CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
Isomeric SMILES OC[C@H](CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
InChI InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9498 pimasertib
Synonyms Click here for help
AS-703026 | AS703026 | MSC1936369B
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657523
Reactome Reaction Reactome logo R-HSA-9657606
Other databases
CAS Registry No. 1236699-92-5
ChEMBL Ligand CHEMBL2107832
GtoPdb PubChem SID 223366201
PubChem CID 44187362
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