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
SMILES / InChI / InChIKey
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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
InChI Key VIUAUNHCRHHYNE-JTQLQIEISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
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
RCSB PDB Ligand QOA
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